PubChemLite - 2-thiophenecarboxylic acid, 5-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C24H21Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(S4)C(=O)O)Cl)Cl

InChI

InChI=1S/C24H21Cl2N5O3S2/c1-24(2,3)14-5-7-18(16(26)11-14)31-23(28-29-30-31)35-12-21(32)27-17-6-4-13(10-15(17)25)19-8-9-20(36-19)22(33)34/h4-11H,12H2,1-3H3,(H,27,32)(H,33,34)

InChIKey

GNYDCIMGQIIMSZ-UHFFFAOYSA-N

Compound name

5-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]thiophene-2-carboxylic 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]+	562.05354	225.3
[M+Na]+	584.03548	235.6
[M-H]-	560.03898	234.0
[M+NH4]+	579.08008	230.3
[M+K]+	600.00942	227.5
[M+H-H2O]+	544.04352	218.3
[M+HCOO]-	606.04446	224.8
[M+CH3COO]-	620.06011	232.2
[M+Na-2H]-	582.02093	220.4
[M]+	561.04571	235.1
[M]-	561.04681	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.05354

225.3

[M+Na]+

584.03548

235.6

[M-H]-

560.03898

234.0

[M+NH4]+

579.08008

230.3

[M+K]+

600.00942

227.5

[M+H-H2O]+

544.04352

218.3

[M+HCOO]-

606.04446

224.8

[M+CH3COO]-

620.06011

232.2

[M+Na-2H]-

582.02093

220.4

[M]+

561.04571

235.1

[M]-

561.04681

235.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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