PubChemLite - Schembl6816056 (C33H34ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)N(C)C4CCN(C4)CC5=CC=CC=C5)Cl

InChI

InChI=1S/C33H34ClN5OS/c1-23-8-6-7-11-29(23)32(40)35-25-12-14-26(15-13-25)36-33(41)37-27-16-17-31(30(34)20-27)38(2)28-18-19-39(22-28)21-24-9-4-3-5-10-24/h3-17,20,28H,18-19,21-22H2,1-2H3,(H,35,40)(H2,36,37,41)

InChIKey

BQUCQJMQRFUORM-UHFFFAOYSA-N

Compound name

N-[4-[[4-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-chlorophenyl]carbamothioylamino]phenyl]-2-methylbenzamide

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]+	584.22458	239.9
[M+Na]+	606.20652	241.8
[M-H]-	582.21002	254.0
[M+NH4]+	601.25112	243.6
[M+K]+	622.18046	233.7
[M+H-H2O]+	566.21456	228.2
[M+HCOO]-	628.21550	251.9
[M+CH3COO]-	642.23115	244.8
[M+Na-2H]-	604.19197	236.1
[M]+	583.21675	240.7
[M]-	583.21785	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.22458

239.9

[M+Na]+

606.20652

241.8

[M-H]-

582.21002

254.0

[M+NH4]+

601.25112

243.6

[M+K]+

622.18046

233.7

[M+H-H2O]+

566.21456

228.2

[M+HCOO]-

628.21550

251.9

[M+CH3COO]-

642.23115

244.8

[M+Na-2H]-

604.19197

236.1

[M]+

583.21675

240.7

[M]-

583.21785

240.7

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

Schembl6816056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe