PubChemLite - Schembl6815803 (C26H27ClFN5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H27ClFN5O2S/c1-3-33(4-2)16-24(34)32-23-14-13-19(15-21(23)27)31-26(36)30-18-11-9-17(10-12-18)29-25(35)20-7-5-6-8-22(20)28/h5-15H,3-4,16H2,1-2H3,(H,29,35)(H,32,34)(H2,30,31,36)

InChIKey

WUJHGRYDUSDUHM-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[[2-(diethylamino)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]+	528.16308	225.4
[M+Na]+	550.14502	227.8
[M-H]-	526.14852	233.8
[M+NH4]+	545.18962	231.1
[M+K]+	566.11896	221.2
[M+H-H2O]+	510.15306	214.3
[M+HCOO]-	572.15400	239.5
[M+CH3COO]-	586.16965	258.2
[M+Na-2H]-	548.13047	223.4
[M]+	527.15525	227.9
[M]-	527.15635	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.16308

225.4

[M+Na]+

550.14502

227.8

[M-H]-

526.14852

233.8

[M+NH4]+

545.18962

231.1

[M+K]+

566.11896

221.2

[M+H-H2O]+

510.15306

214.3

[M+HCOO]-

572.15400

239.5

[M+CH3COO]-

586.16965

258.2

[M+Na-2H]-

548.13047

223.4

[M]+

527.15525

227.9

[M]-

527.15635

227.9

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

Schembl6815803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe