PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-4-(1-methylcyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C25H23Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC1(CC1)C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CC(C)(C)C(=O)O)Cl)Cl

InChI

InChI=1S/C25H23Cl2N5O3S/c1-24(2,22(34)35)9-8-15-4-6-19(17(26)12-15)28-21(33)14-36-23-29-30-31-32(23)20-7-5-16(13-18(20)27)25(3)10-11-25/h4-7,12-13H,10-11,14H2,1-3H3,(H,28,33)(H,34,35)

InChIKey

QYINNKZPPGBWSO-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-[2-chloro-4-(1-methylcyclopropyl)phenyl]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]+	544.09712	215.9
[M+Na]+	566.07906	230.2
[M-H]-	542.08256	220.5
[M+NH4]+	561.12366	217.1
[M+K]+	582.05300	218.2
[M+H-H2O]+	526.08710	204.6
[M+HCOO]-	588.08804	214.7
[M+CH3COO]-	602.10369	221.3
[M+Na-2H]-	564.06451	213.5
[M]+	543.08929	219.8
[M]-	543.09039	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.09712

215.9

[M+Na]+

566.07906

230.2

[M-H]-

542.08256

220.5

[M+NH4]+

561.12366

217.1

[M+K]+

582.05300

218.2

[M+H-H2O]+

526.08710

204.6

[M+HCOO]-

588.08804

214.7

[M+CH3COO]-

602.10369

221.3

[M+Na-2H]-

564.06451

213.5

[M]+

543.08929

219.8

[M]-

543.09039

219.8

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-4-(1-methylcyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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