PubChemLite - Schembl6815889 (C24H23ClFN3O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2F)OC)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl

InChI

InChI=1S/C24H23ClFN3O5S/c1-31-19-12-22(34-4)16(9-14(19)25)28-24(35)29-18-11-20(32-2)17(10-21(18)33-3)27-23(30)13-7-5-6-8-15(13)26/h5-12H,1-4H3,(H,27,30)(H2,28,29,35)

InChIKey

VEFPZVDGZQDEKV-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2,5-dimethoxyphenyl]-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]+	520.11038	219.9
[M+Na]+	542.09232	226.3
[M-H]-	518.09582	228.6
[M+NH4]+	537.13692	226.6
[M+K]+	558.06626	221.0
[M+H-H2O]+	502.10036	209.4
[M+HCOO]-	564.10130	233.6
[M+CH3COO]-	578.11695	250.0
[M+Na-2H]-	540.07777	217.6
[M]+	519.10255	228.3
[M]-	519.10365	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.11038

219.9

[M+Na]+

542.09232

226.3

[M-H]-

518.09582

228.6

[M+NH4]+

537.13692

226.6

[M+K]+

558.06626

221.0

[M+H-H2O]+

502.10036

209.4

[M+HCOO]-

564.10130

233.6

[M+CH3COO]-

578.11695

250.0

[M+Na-2H]-

540.07777

217.6

[M]+

519.10255

228.3

[M]-

519.10365

228.3

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

Schembl6815889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe