PubChemLite - Triazolyl compound, 28 (C25H20Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H20Cl2N4O3S/c1-15-2-9-22(20(27)10-15)31-24(13-28-30-31)35-14-23(32)29-21-8-7-18(12-19(21)26)17-5-3-16(4-6-17)11-25(33)34/h2-10,12-13H,11,14H2,1H3,(H,29,32)(H,33,34)

InChIKey

NFHRPWYBGVVVMV-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[3-(2-chloro-4-methylphenyl)triazol-4-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]+	527.07058	218.5
[M+Na]+	549.05252	227.1
[M-H]-	525.05602	226.6
[M+NH4]+	544.09712	223.0
[M+K]+	565.02646	218.4
[M+H-H2O]+	509.06056	208.6
[M+HCOO]-	571.06150	222.7
[M+CH3COO]-	585.07715	225.4
[M+Na-2H]-	547.03797	214.3
[M]+	526.06275	225.8
[M]-	526.06385	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.07058

218.5

[M+Na]+

549.05252

227.1

[M-H]-

525.05602

226.6

[M+NH4]+

544.09712

223.0

[M+K]+

565.02646

218.4

[M+H-H2O]+

509.06056

208.6

[M+HCOO]-

571.06150

222.7

[M+CH3COO]-

585.07715

225.4

[M+Na-2H]-

547.03797

214.3

[M]+

526.06275

225.8

[M]-

526.06385

225.8

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

Triazolyl compound, 28

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe