PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C25H25Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(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)Cl

InChI

InChI=1S/C25H25Cl2N5O3S/c1-24(2,3)16-7-9-20(18(27)13-16)32-23(29-30-31-32)36-14-21(33)28-19-8-6-15(12-17(19)26)10-11-25(4,5)22(34)35/h6-9,12-13H,14H2,1-5H3,(H,28,33)(H,34,35)

InChIKey

IRQPNPZWILDWLN-UHFFFAOYSA-N

Compound name

4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)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]+	546.11278	232.7
[M+Na]+	568.09472	241.2
[M-H]-	544.09822	233.5
[M+NH4]+	563.13932	234.4
[M+K]+	584.06866	233.3
[M+H-H2O]+	528.10276	217.2
[M+HCOO]-	590.10370	226.9
[M+CH3COO]-	604.11935	244.3
[M+Na-2H]-	566.08017	227.2
[M]+	545.10495	232.8
[M]-	545.10605	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.11278

232.7

[M+Na]+

568.09472

241.2

[M-H]-

544.09822

233.5

[M+NH4]+

563.13932

234.4

[M+K]+

584.06866

233.3

[M+H-H2O]+

528.10276

217.2

[M+HCOO]-

590.10370

226.9

[M+CH3COO]-

604.11935

244.3

[M+Na-2H]-

566.08017

227.2

[M]+

545.10495

232.8

[M]-

545.10605

232.8

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-(1,1-dimethylethyl)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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