PubChemLite - Schembl6814468 (C28H31ClN4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)N(C)C4CCCCC4)Cl

InChI

InChI=1S/C28H31ClN4OS/c1-19-8-6-7-11-24(19)27(34)30-20-12-14-21(15-13-20)31-28(35)32-22-16-17-26(25(29)18-22)33(2)23-9-4-3-5-10-23/h6-8,11-18,23H,3-5,9-10H2,1-2H3,(H,30,34)(H2,31,32,35)

InChIKey

JLTGXKKEIIPOLX-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[cyclohexyl(methyl)amino]phenyl]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]+	507.19798	220.5
[M+Na]+	529.17992	221.7
[M-H]-	505.18342	232.1
[M+NH4]+	524.22452	227.0
[M+K]+	545.15386	214.5
[M+H-H2O]+	489.18796	210.0
[M+HCOO]-	551.18890	232.0
[M+CH3COO]-	565.20455	226.2
[M+Na-2H]-	527.16537	218.4
[M]+	506.19015	218.9
[M]-	506.19125	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.19798

220.5

[M+Na]+

529.17992

221.7

[M-H]-

505.18342

232.1

[M+NH4]+

524.22452

227.0

[M+K]+

545.15386

214.5

[M+H-H2O]+

489.18796

210.0

[M+HCOO]-

551.18890

232.0

[M+CH3COO]-

565.20455

226.2

[M+Na-2H]-

527.16537

218.4

[M]+

506.19015

218.9

[M]-

506.19125

218.9

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

Schembl6814468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe