PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-(2-chloro-4-isopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C24H23Cl2N5O3S)

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)Cl

InChI

InChI=1S/C24H23Cl2N5O3S/c1-14(2)16-6-8-20(18(26)12-16)31-23(28-29-30-31)35-13-21(32)27-19-7-5-15(11-17(19)25)9-10-24(3,4)22(33)34/h5-8,11-12,14H,13H2,1-4H3,(H,27,32)(H,33,34)

InChIKey

QOJWCYJHUUKPSD-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-4-propan-2-ylphenyl)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]+	532.09712	223.8
[M+Na]+	554.07906	232.3
[M-H]-	530.08256	224.4
[M+NH4]+	549.12366	225.9
[M+K]+	570.05300	224.4
[M+H-H2O]+	514.08710	208.3
[M+HCOO]-	576.08804	218.9
[M+CH3COO]-	590.10369	242.7
[M+Na-2H]-	552.06451	217.2
[M]+	531.08929	224.0
[M]-	531.09039	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.09712

223.8

[M+Na]+

554.07906

232.3

[M-H]-

530.08256

224.4

[M+NH4]+

549.12366

225.9

[M+K]+

570.05300

224.4

[M+H-H2O]+

514.08710

208.3

[M+HCOO]-

576.08804

218.9

[M+CH3COO]-

590.10369

242.7

[M+Na-2H]-

552.06451

217.2

[M]+

531.08929

224.0

[M]-

531.09039

224.0

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-isopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe