PubChemLite - Schembl6812259 (C28H29ClFN5O2S)

Structural Information

Molecular Formula

SMILES

C1CCCN(CC1)CC(=O)NC2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)Cl

InChI

InChI=1S/C28H29ClFN5O2S/c29-23-17-21(13-14-25(23)34-26(36)18-35-15-5-1-2-6-16-35)33-28(38)32-20-11-9-19(10-12-20)31-27(37)22-7-3-4-8-24(22)30/h3-4,7-14,17H,1-2,5-6,15-16,18H2,(H,31,37)(H,34,36)(H2,32,33,38)

InChIKey

ANVFMLCLPGFLPO-UHFFFAOYSA-N

Compound name

N-[4-[[4-[[2-(azepan-1-yl)acetyl]amino]-3-chlorophenyl]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]+	554.17873	231.5
[M+Na]+	576.16067	232.0
[M-H]-	552.16417	240.2
[M+NH4]+	571.20527	233.9
[M+K]+	592.13461	231.0
[M+H-H2O]+	536.16871	219.5
[M+HCOO]-	598.16965	239.8
[M+CH3COO]-	612.18530	235.1
[M+Na-2H]-	574.14612	228.6
[M]+	553.17090	225.4
[M]-	553.17200	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.17873

231.5

[M+Na]+

576.16067

232.0

[M-H]-

552.16417

240.2

[M+NH4]+

571.20527

233.9

[M+K]+

592.13461

231.0

[M+H-H2O]+

536.16871

219.5

[M+HCOO]-

598.16965

239.8

[M+CH3COO]-

612.18530

235.1

[M+Na-2H]-

574.14612

228.6

[M]+

553.17090

225.4

[M]-

553.17200

225.4

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

Schembl6812259

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe