PubChemLite - Schembl6811002 (C27H28ClFN4OS)

Structural Information

Molecular Formula

SMILES

CN(C1CCCCC1)C2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)Cl

InChI

InChI=1S/C27H28ClFN4OS/c1-33(21-7-3-2-4-8-21)25-16-15-20(17-23(25)28)32-27(35)31-19-13-11-18(12-14-19)30-26(34)22-9-5-6-10-24(22)29/h5-6,9-17,21H,2-4,7-8H2,1H3,(H,30,34)(H2,31,32,35)

InChIKey

WPYDYBBVUFVUKU-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[cyclohexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide

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]+	511.17293	218.7
[M+Na]+	533.15487	220.5
[M-H]-	509.15837	229.1
[M+NH4]+	528.19947	224.9
[M+K]+	549.12881	212.9
[M+H-H2O]+	493.16291	207.4
[M+HCOO]-	555.16385	229.5
[M+CH3COO]-	569.17950	224.3
[M+Na-2H]-	531.14032	216.6
[M]+	510.16510	215.9
[M]-	510.16620	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.17293

218.7

[M+Na]+

533.15487

220.5

[M-H]-

509.15837

229.1

[M+NH4]+

528.19947

224.9

[M+K]+

549.12881

212.9

[M+H-H2O]+

493.16291

207.4

[M+HCOO]-

555.16385

229.5

[M+CH3COO]-

569.17950

224.3

[M+Na-2H]-

531.14032

216.6

[M]+

510.16510

215.9

[M]-

510.16620

215.9

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

Schembl6811002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe