PubChemLite - Schembl6815578 (C27H28ClF2N5OS)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)N(C)C2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=C(C=CC=C4F)F)Cl

InChI

InChI=1S/C27H28ClF2N5OS/c1-34-14-12-20(13-15-34)35(2)24-11-10-19(16-21(24)28)33-27(37)32-18-8-6-17(7-9-18)31-26(36)25-22(29)4-3-5-23(25)30/h3-11,16,20H,12-15H2,1-2H3,(H,31,36)(H2,32,33,37)

InChIKey

HMHKITLXMBFXEG-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamothioylamino]phenyl]-2,6-difluorobenzamide

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]+	544.17438	226.3
[M+Na]+	566.15632	229.7
[M-H]-	542.15982	234.7
[M+NH4]+	561.20092	230.3
[M+K]+	582.13026	221.6
[M+H-H2O]+	526.16436	213.5
[M+HCOO]-	588.16530	234.6
[M+CH3COO]-	602.18095	259.0
[M+Na-2H]-	564.14177	222.5
[M]+	543.16655	223.9
[M]-	543.16765	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.17438

226.3

[M+Na]+

566.15632

229.7

[M-H]-

542.15982

234.7

[M+NH4]+

561.20092

230.3

[M+K]+

582.13026

221.6

[M+H-H2O]+

526.16436

213.5

[M+HCOO]-

588.16530

234.6

[M+CH3COO]-

602.18095

259.0

[M+Na-2H]-

564.14177

222.5

[M]+

543.16655

223.9

[M]-

543.16765

223.9

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

Schembl6815578

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe