476484-49-8 (C25H22Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC)C

InChI

InChI=1S/C25H22Cl2N4O2S/c1-15-12-16(2)23(21(27)13-15)28-22(32)14-34-25-30-29-24(17-4-10-20(33-3)11-5-17)31(25)19-8-6-18(26)7-9-19/h4-13H,14H2,1-3H3,(H,28,32)

InChIKey

KEUNKYZDTPUANI-UHFFFAOYSA-N

Compound name

N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	513.091326	219.7
[M+Na]+	535.073268	230.1
[M-H]-	511.076774	229.1
[M+NH4]+	530.117873	226.0
[M+K]+	551.047208	221.1
[M+H-H2O]+	495.081310	209.2
[M+HCOO]-	557.082251	225.7
[M+CH3COO]-	571.097901	227.6
[M+Na-2H]-	533.058716	215.3
[M]+	512.08350142	228.8
[M]-	512.08459858	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.091326

219.7

[M+Na]+

535.073268

230.1

[M-H]-

511.076774

229.1

[M+NH4]+

530.117873

226.0

[M+K]+

551.047208

221.1

[M+H-H2O]+

495.081310

209.2

[M+HCOO]-

557.082251

225.7

[M+CH3COO]-

571.097901

227.6

[M+Na-2H]-

533.058716

215.3

[M]+

512.08350142

228.8

[M]-

512.08459858

228.8

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

476484-49-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe