PubChemLite - Chembl47881 (C25H21Cl2N5S2)

Structural Information

Molecular Formula

SMILES

C=CCNC(=S)NC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C25H21Cl2N5S2/c1-2-14-28-24(33)29-20-12-9-17(10-13-20)23-30-31-25(32(23)21-6-4-3-5-7-21)34-16-18-8-11-19(26)15-22(18)27/h2-13,15H,1,14,16H2,(H2,28,29,33)

InChIKey

APNDYUWAJPHTEO-UHFFFAOYSA-N

Compound name

1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea

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]+	526.06878	217.6
[M+Na]+	548.05072	226.8
[M-H]-	524.05422	225.9
[M+NH4]+	543.09532	223.4
[M+K]+	564.02466	214.9
[M+H-H2O]+	508.05876	208.4
[M+HCOO]-	570.05970	219.8
[M+CH3COO]-	584.07535	224.2
[M+Na-2H]-	546.03617	214.6
[M]+	525.06095	222.8
[M]-	525.06205	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.06878

217.6

[M+Na]+

548.05072

226.8

[M-H]-

524.05422

225.9

[M+NH4]+

543.09532

223.4

[M+K]+

564.02466

214.9

[M+H-H2O]+

508.05876

208.4

[M+HCOO]-

570.05970

219.8

[M+CH3COO]-

584.07535

224.2

[M+Na-2H]-

546.03617

214.6

[M]+

525.06095

222.8

[M]-

525.06205

222.8

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

Chembl47881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe