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

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#CCCC(=O)O)Cl)Cl

InChI

InChI=1S/C24H23Cl2N5O3S/c1-24(2,3)16-9-11-20(18(26)13-16)31-23(28-29-30-31)35-14-21(32)27-19-10-8-15(12-17(19)25)6-4-5-7-22(33)34/h8-13H,5,7,14H2,1-3H3,(H,27,32)(H,33,34)

InChIKey

IQNBGLGFLNOVCY-UHFFFAOYSA-N

Compound name

5-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]pent-4-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	225.1
[M+Na]+	554.07906	234.1
[M-H]-	530.08256	225.6
[M+NH4]+	549.12366	227.3
[M+K]+	570.05300	225.5
[M+H-H2O]+	514.08710	209.3
[M+HCOO]-	576.08804	221.0
[M+CH3COO]-	590.10369	241.4
[M+Na-2H]-	552.06451	219.1
[M]+	531.08929	225.5
[M]-	531.09039	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.09712

225.1

[M+Na]+

554.07906

234.1

[M-H]-

530.08256

225.6

[M+NH4]+

549.12366

227.3

[M+K]+

570.05300

225.5

[M+H-H2O]+

514.08710

209.3

[M+HCOO]-

576.08804

221.0

[M+CH3COO]-

590.10369

241.4

[M+Na-2H]-

552.06451

219.1

[M]+

531.08929

225.5

[M]-

531.09039

225.5

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

4-pentynoic 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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