PubChemLite - Schembl6811393 (C27H27ClF2N4OS)

Structural Information

Molecular Formula

SMILES

CN(C1CCCCC1)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/C27H27ClF2N4OS/c1-34(20-6-3-2-4-7-20)24-15-14-19(16-21(24)28)33-27(36)32-18-12-10-17(11-13-18)31-26(35)25-22(29)8-5-9-23(25)30/h5,8-16,20H,2-4,6-7H2,1H3,(H,31,35)(H2,32,33,36)

InChIKey

OQCOINWPTIGWMO-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[cyclohexyl(methyl)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]+	529.16348	222.2
[M+Na]+	551.14542	224.8
[M-H]-	527.14892	231.5
[M+NH4]+	546.19002	227.9
[M+K]+	567.11936	216.9
[M+H-H2O]+	511.15346	210.1
[M+HCOO]-	573.15440	231.8
[M+CH3COO]-	587.17005	255.1
[M+Na-2H]-	549.13087	218.8
[M]+	528.15565	218.9
[M]-	528.15675	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.16348

222.2

[M+Na]+

551.14542

224.8

[M-H]-

527.14892

231.5

[M+NH4]+

546.19002

227.9

[M+K]+

567.11936

216.9

[M+H-H2O]+

511.15346

210.1

[M+HCOO]-

573.15440

231.8

[M+CH3COO]-

587.17005

255.1

[M+Na-2H]-

549.13087

218.8

[M]+

528.15565

218.9

[M]-

528.15675

218.9

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

Schembl6811393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe