PubChemLite - Schembl6814387 (C26H27ClFN5O2S2)

Structural Information

Molecular Formula

SMILES

CN(C)CCSCC(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl

InChI

InChI=1S/C26H27ClFN5O2S2/c1-33(2)13-14-37-16-24(34)32-23-12-11-19(15-21(23)27)31-26(36)30-18-9-7-17(8-10-18)29-25(35)20-5-3-4-6-22(20)28/h3-12,15H,13-14,16H2,1-2H3,(H,29,35)(H,32,34)(H2,30,31,36)

InChIKey

NFBHTBRDVDZDRA-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]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]+	560.13515	225.9
[M+Na]+	582.11709	227.8
[M-H]-	558.12059	233.2
[M+NH4]+	577.16169	230.4
[M+K]+	598.09103	219.6
[M+H-H2O]+	542.12513	215.3
[M+HCOO]-	604.12607	234.3
[M+CH3COO]-	618.14172	261.1
[M+Na-2H]-	580.10254	224.7
[M]+	559.12732	229.0
[M]-	559.12842	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.13515

225.9

[M+Na]+

582.11709

227.8

[M-H]-

558.12059

233.2

[M+NH4]+

577.16169

230.4

[M+K]+

598.09103

219.6

[M+H-H2O]+

542.12513

215.3

[M+HCOO]-

604.12607

234.3

[M+CH3COO]-

618.14172

261.1

[M+Na-2H]-

580.10254

224.7

[M]+

559.12732

229.0

[M]-

559.12842

229.0

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

Schembl6814387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe