539808-96-3 (C25H22Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC=C3Cl)Cl)COC4=CC=CC=C4)C

InChI

InChI=1S/C25H22Cl2N4O2S/c1-16-11-12-21(17(2)13-16)31-22(14-33-18-7-4-3-5-8-18)29-30-25(31)34-15-23(32)28-24-19(26)9-6-10-20(24)27/h3-13H,14-15H2,1-2H3,(H,28,32)

InChIKey

BNCPJABWRADYCW-UHFFFAOYSA-N

Compound name

N-(2,6-dichlorophenyl)-2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-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	218.9
[M+Na]+	535.073268	228.4
[M-H]-	511.076774	227.9
[M+NH4]+	530.117873	224.9
[M+K]+	551.047208	219.4
[M+H-H2O]+	495.081310	208.1
[M+HCOO]-	557.082251	224.9
[M+CH3COO]-	571.097901	226.4
[M+Na-2H]-	533.058716	215.2
[M]+	512.08350142	227.5
[M]-	512.08459858	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.091326

218.9

[M+Na]+

535.073268

228.4

[M-H]-

511.076774

227.9

[M+NH4]+

530.117873

224.9

[M+K]+

551.047208

219.4

[M+H-H2O]+

495.081310

208.1

[M+HCOO]-

557.082251

224.9

[M+CH3COO]-

571.097901

226.4

[M+Na-2H]-

533.058716

215.2

[M]+

512.08350142

227.5

[M]-

512.08459858

227.5

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

539808-96-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe