PubChemLite - Chembl1223031 (C29H20Cl3N7S)

Structural Information

Molecular Formula

SMILES

C1CC1(C2=CC=CC=C2)C3=NN=C(S3)C4=NN(C(=C4CN5C=NC=N5)C6=CC=C(C=C6)Cl)C7=C(C=C(C=C7)Cl)Cl

InChI

InChI=1S/C29H20Cl3N7S/c30-20-8-6-18(7-9-20)26-22(15-38-17-33-16-34-38)25(37-39(26)24-11-10-21(31)14-23(24)32)27-35-36-28(40-27)29(12-13-29)19-4-2-1-3-5-19/h1-11,14,16-17H,12-13,15H2

InChIKey

IYLHAOFOPKLWMF-UHFFFAOYSA-N

Compound name

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-(1-phenylcyclopropyl)-1,3,4-thiadiazole

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]+	604.06392	224.3
[M+Na]+	626.04586	237.5
[M-H]-	602.04936	235.8
[M+NH4]+	621.09046	223.0
[M+K]+	642.01980	228.6
[M+H-H2O]+	586.05390	211.5
[M+HCOO]-	648.05484	224.9
[M+CH3COO]-	662.07049	230.0
[M+Na-2H]-	624.03131	215.8
[M]+	603.05609	233.0
[M]-	603.05719	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.06392

224.3

[M+Na]+

626.04586

237.5

[M-H]-

602.04936

235.8

[M+NH4]+

621.09046

223.0

[M+K]+

642.01980

228.6

[M+H-H2O]+

586.05390

211.5

[M+HCOO]-

648.05484

224.9

[M+CH3COO]-

662.07049

230.0

[M+Na-2H]-

624.03131

215.8

[M]+

603.05609

233.0

[M]-

603.05719

233.0

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

Chembl1223031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe