PubChemLite - 3-butynoic acid, 4-[3-chloro-2-fluoro-4-[[[[1-(2-chloro-4-tert-butylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C25H24Cl2FN5O3S)

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)F)Cl)Cl

InChI

InChI=1S/C25H24Cl2FN5O3S/c1-24(2,3)15-7-9-18(16(26)12-15)33-23(30-31-32-33)37-13-19(34)29-17-8-6-14(21(28)20(17)27)10-11-25(4,5)22(35)36/h6-9,12H,13H2,1-5H3,(H,29,34)(H,35,36)

InChIKey

VHOUANKXKKKAMR-UHFFFAOYSA-N

Compound name

4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-2-fluorophenyl]-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]+	564.10335	232.4
[M+Na]+	586.08529	241.4
[M-H]-	562.08879	232.2
[M+NH4]+	581.12989	233.6
[M+K]+	602.05923	233.4
[M+H-H2O]+	546.09333	216.4
[M+HCOO]-	608.09427	225.7
[M+CH3COO]-	622.10992	247.6
[M+Na-2H]-	584.07074	226.1
[M]+	563.09552	232.1
[M]-	563.09662	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.10335

232.4

[M+Na]+

586.08529

241.4

[M-H]-

562.08879

232.2

[M+NH4]+

581.12989

233.6

[M+K]+

602.05923

233.4

[M+H-H2O]+

546.09333

216.4

[M+HCOO]-

608.09427

225.7

[M+CH3COO]-

622.10992

247.6

[M+Na-2H]-

584.07074

226.1

[M]+

563.09552

232.1

[M]-

563.09662

232.1

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-2-fluoro-4-[[[[1-(2-chloro-4-tert-butylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe