PubChemLite - Schembl6814691 (C24H23ClN4O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl

InChI

InChI=1S/C24H23ClN4O4S/c1-14(30)26-19-7-5-4-6-17(19)23(31)27-15-8-10-16(11-9-15)28-24(34)29-20-12-18(25)21(32-2)13-22(20)33-3/h4-13H,1-3H3,(H,26,30)(H,27,31)(H2,28,29,34)

InChIKey

DQNJUHQSIUTPQW-UHFFFAOYSA-N

Compound name

2-acetamido-N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide

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]+	499.12013	217.1
[M+Na]+	521.10207	221.4
[M-H]-	497.10557	226.5
[M+NH4]+	516.14667	223.8
[M+K]+	537.07601	215.7
[M+H-H2O]+	481.11011	207.6
[M+HCOO]-	543.11105	231.9
[M+CH3COO]-	557.12670	247.6
[M+Na-2H]-	519.08752	216.2
[M]+	498.11230	222.3
[M]-	498.11340	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.12013

217.1

[M+Na]+

521.10207

221.4

[M-H]-

497.10557

226.5

[M+NH4]+

516.14667

223.8

[M+K]+

537.07601

215.7

[M+H-H2O]+

481.11011

207.6

[M+HCOO]-

543.11105

231.9

[M+CH3COO]-

557.12670

247.6

[M+Na-2H]-

519.08752

216.2

[M]+

498.11230

222.3

[M]-

498.11340

222.3

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

Schembl6814691

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe