PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-(methylcarbamoylamino)but-1-ynyl]phenyl]acetamide (C25H25Cl2N7O2S)

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)NC(=O)NC

InChI

InChI=1S/C25H25Cl2N7O2S/c1-25(2,30-23(36)28-3)11-10-15-4-8-20(18(26)12-15)29-22(35)14-37-24-31-32-33-34(24)21-9-7-17(13-19(21)27)16-5-6-16/h4,7-9,12-13,16H,5-6,14H2,1-3H3,(H,29,35)(H2,28,30,36)

InChIKey

YSPNKJDBOVUQGU-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-(methylcarbamoylamino)but-1-ynyl]phenyl]acetamide

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]+	558.12404	222.1
[M+Na]+	580.10598	234.3
[M-H]-	556.10948	227.0
[M+NH4]+	575.15058	221.2
[M+K]+	596.07992	222.1
[M+H-H2O]+	540.11402	209.3
[M+HCOO]-	602.11496	223.6
[M+CH3COO]-	616.13061	251.3
[M+Na-2H]-	578.09143	219.8
[M]+	557.11621	224.5
[M]-	557.11731	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.12404

222.1

[M+Na]+

580.10598

234.3

[M-H]-

556.10948

227.0

[M+NH4]+

575.15058

221.2

[M+K]+

596.07992

222.1

[M+H-H2O]+

540.11402

209.3

[M+HCOO]-

602.11496

223.6

[M+CH3COO]-

616.13061

251.3

[M+Na-2H]-

578.09143

219.8

[M]+

557.11621

224.5

[M]-

557.11731

224.5

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

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-(methylcarbamoylamino)but-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe