PubChemLite - Schembl6815763 (C24H23ClFN5O2S)

Structural Information

Molecular Formula

SMILES

CN(C)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/C24H23ClFN5O2S/c1-31(2)14-22(32)30-21-12-11-17(13-19(21)25)29-24(34)28-16-9-7-15(8-10-16)27-23(33)18-5-3-4-6-20(18)26/h3-13H,14H2,1-2H3,(H,27,33)(H,30,32)(H2,28,29,34)

InChIKey

QEVGUWIVFCPHLZ-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[[2-(dimethylamino)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]+	500.13178	217.2
[M+Na]+	522.11372	220.6
[M-H]-	498.11722	226.1
[M+NH4]+	517.15832	224.1
[M+K]+	538.08766	214.3
[M+H-H2O]+	482.12176	206.6
[M+HCOO]-	544.12270	232.1
[M+CH3COO]-	558.13835	252.6
[M+Na-2H]-	520.09917	216.2
[M]+	499.12395	219.1
[M]-	499.12505	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.13178

217.2

[M+Na]+

522.11372

220.6

[M-H]-

498.11722

226.1

[M+NH4]+

517.15832

224.1

[M+K]+

538.08766

214.3

[M+H-H2O]+

482.12176

206.6

[M+HCOO]-

544.12270

232.1

[M+CH3COO]-

558.13835

252.6

[M+Na-2H]-

520.09917

216.2

[M]+

499.12395

219.1

[M]-

499.12505

219.1

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

Schembl6815763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe