PubChemLite - Schembl6814624 (C28H29ClFN5O2S)

Structural Information

Molecular Formula

SMILES

CC1CCCCN1CC(=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/c1-18-6-4-5-15-35(18)17-26(36)34-25-14-13-21(16-23(25)29)33-28(38)32-20-11-9-19(10-12-20)31-27(37)22-7-2-3-8-24(22)30/h2-3,7-14,16,18H,4-6,15,17H2,1H3,(H,31,37)(H,34,36)(H2,32,33,38)

InChIKey

JMPIQDGJKGUXFM-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[[2-(2-methylpiperidin-1-yl)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]+	554.17873	227.6
[M+Na]+	576.16067	229.3
[M-H]-	552.16417	235.7
[M+NH4]+	571.20527	230.2
[M+K]+	592.13461	221.1
[M+H-H2O]+	536.16871	215.9
[M+HCOO]-	598.16965	235.8
[M+CH3COO]-	612.18530	257.0
[M+Na-2H]-	574.14612	224.9
[M]+	553.17090	224.9
[M]-	553.17200	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.17873

227.6

[M+Na]+

576.16067

229.3

[M-H]-

552.16417

235.7

[M+NH4]+

571.20527

230.2

[M+K]+

592.13461

221.1

[M+H-H2O]+

536.16871

215.9

[M+HCOO]-

598.16965

235.8

[M+CH3COO]-

612.18530

257.0

[M+Na-2H]-

574.14612

224.9

[M]+

553.17090

224.9

[M]-

553.17200

224.9

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

Schembl6814624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe