PubChemLite - 3-butynoic acid, 4-[4-[[[[1-[2-bromo-4-(1-methylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-3-chlorophenyl]-2,2-dimethyl- (C24H23BrClN5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)C(=O)O)Cl)Br

InChI

InChI=1S/C24H23BrClN5O3S/c1-14(2)16-6-8-20(17(25)12-16)31-23(28-29-30-31)35-13-21(32)27-19-7-5-15(11-18(19)26)9-10-24(3,4)22(33)34/h5-8,11-12,14H,13H2,1-4H3,(H,27,32)(H,33,34)

InChIKey

MCPJXFHSRBDSEG-UHFFFAOYSA-N

Compound name

4-[4-[[2-[1-(2-bromo-4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-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]+	576.04665	215.8
[M+Na]+	598.02859	227.0
[M-H]-	574.03209	218.2
[M+NH4]+	593.07319	220.0
[M+K]+	614.00253	212.3
[M+H-H2O]+	558.03663	206.6
[M+HCOO]-	620.03757	216.6
[M+CH3COO]-	634.05322	244.8
[M+Na-2H]-	596.01404	212.1
[M]+	575.03882	231.5
[M]-	575.03992	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.04665

215.8

[M+Na]+

598.02859

227.0

[M-H]-

574.03209

218.2

[M+NH4]+

593.07319

220.0

[M+K]+

614.00253

212.3

[M+H-H2O]+

558.03663

206.6

[M+HCOO]-

620.03757

216.6

[M+CH3COO]-

634.05322

244.8

[M+Na-2H]-

596.01404

212.1

[M]+

575.03882

231.5

[M]-

575.03992

231.5

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-[4-[[[[1-[2-bromo-4-(1-methylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-3-chlorophenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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