PubChemLite - 3-butynamide, 4-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-n-(dimethylaminosulfonyl)- (C26H27Cl2N7O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)NS(=O)(=O)N(C)C

InChI

InChI=1S/C26H27Cl2N7O4S2/c1-26(2,24(37)31-41(38,39)34(3)4)12-11-16-5-9-21(19(27)13-16)29-23(36)15-40-25-30-32-33-35(25)22-10-8-18(14-20(22)28)17-6-7-17/h5,8-10,13-14,17H,6-7,15H2,1-4H3,(H,29,36)(H,31,37)

InChIKey

SRFKSKIIYLYRNX-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-N-(dimethylsulfamoyl)-2,2-dimethylbut-3-ynamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	636.10158	236.8
[M+Na]+	658.08352	247.5
[M-H]-	634.08702	243.2
[M+NH4]+	653.12812	233.9
[M+K]+	674.05746	237.6
[M+H-H2O]+	618.09156	225.8
[M+HCOO]-	680.09250	233.4
[M+CH3COO]-	694.10815	261.8
[M+Na-2H]-	656.06897	235.4
[M]+	635.09375	241.7
[M]-	635.09485	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.10158

236.8

[M+Na]+

658.08352

247.5

[M-H]-

634.08702

243.2

[M+NH4]+

653.12812

233.9

[M+K]+

674.05746

237.6

[M+H-H2O]+

618.09156

225.8

[M+HCOO]-

680.09250

233.4

[M+CH3COO]-

694.10815

261.8

[M+Na-2H]-

656.06897

235.4

[M]+

635.09375

241.7

[M]-

635.09485

241.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-butynamide, 4-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-n-(dimethylaminosulfonyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe