PubChemLite - Tetrazolyl compound, 7 (C24H19Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)Cl

InChI

InChI=1S/C24H19Cl2N5O3S/c1-14-2-9-21(19(26)10-14)31-24(28-29-30-31)35-13-22(32)27-20-8-7-17(12-18(20)25)16-5-3-15(4-6-16)11-23(33)34/h2-10,12H,11,13H2,1H3,(H,27,32)(H,33,34)

InChIKey

UHFCCMIQVBHAMO-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic 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]+	528.06588	216.5
[M+Na]+	550.04782	225.5
[M-H]-	526.05132	223.5
[M+NH4]+	545.09242	219.7
[M+K]+	566.02176	216.7
[M+H-H2O]+	510.05586	206.1
[M+HCOO]-	572.05680	219.7
[M+CH3COO]-	586.07245	223.1
[M+Na-2H]-	548.03327	213.0
[M]+	527.05805	223.8
[M]-	527.05915	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.06588

216.5

[M+Na]+

550.04782

225.5

[M-H]-

526.05132

223.5

[M+NH4]+

545.09242

219.7

[M+K]+

566.02176

216.7

[M+H-H2O]+

510.05586

206.1

[M+HCOO]-

572.05680

219.7

[M+CH3COO]-

586.07245

223.1

[M+Na-2H]-

548.03327

213.0

[M]+

527.05805

223.8

[M]-

527.05915

223.8

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

Tetrazolyl compound, 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe