PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-(2-chloro-5-fluorophenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C21H16Cl2FN5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)F)Cl)Cl)C(=O)O

InChI

InChI=1S/C21H16Cl2FN5O3S/c1-21(2,19(31)32)8-7-12-3-6-16(15(23)9-12)25-18(30)11-33-20-26-27-28-29(20)17-10-13(24)4-5-14(17)22/h3-6,9-10H,11H2,1-2H3,(H,25,30)(H,31,32)

InChIKey

LLJIOUPOHXKMRU-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid

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]+	508.04078	213.7
[M+Na]+	530.02272	223.7
[M-H]-	506.02622	213.2
[M+NH4]+	525.06732	216.6
[M+K]+	545.99666	215.3
[M+H-H2O]+	490.03076	197.5
[M+HCOO]-	552.03170	209.6
[M+CH3COO]-	566.04735	236.7
[M+Na-2H]-	528.00817	208.6
[M]+	507.03295	212.5
[M]-	507.03405	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.04078

213.7

[M+Na]+

530.02272

223.7

[M-H]-

506.02622

213.2

[M+NH4]+

525.06732

216.6

[M+K]+

545.99666

215.3

[M+H-H2O]+

490.03076

197.5

[M+HCOO]-

552.03170

209.6

[M+CH3COO]-

566.04735

236.7

[M+Na-2H]-

528.00817

208.6

[M]+

507.03295

212.5

[M]-

507.03405

212.5

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

3-butynoic acid, 4-[3-chloro-4-[[[[1-(2-chloro-5-fluorophenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe