PubChemLite - Schembl6815718 (C26H28ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl

InChI

InChI=1S/C26H28ClN3O4S/c1-4-5-13-34-20-8-6-7-17(14-20)25(31)28-18-9-11-19(12-10-18)29-26(35)30-22-15-21(27)23(32-2)16-24(22)33-3/h6-12,14-16H,4-5,13H2,1-3H3,(H,28,31)(H2,29,30,35)

InChIKey

OOZHTWCSBRHXNG-UHFFFAOYSA-N

Compound name

3-butoxy-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]+	514.15618	222.4
[M+Na]+	536.13812	226.7
[M-H]-	512.14162	231.4
[M+NH4]+	531.18272	229.0
[M+K]+	552.11206	220.3
[M+H-H2O]+	496.14616	212.4
[M+HCOO]-	558.14710	236.4
[M+CH3COO]-	572.16275	248.2
[M+Na-2H]-	534.12357	220.8
[M]+	513.14835	230.2
[M]-	513.14945	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.15618

222.4

[M+Na]+

536.13812

226.7

[M-H]-

512.14162

231.4

[M+NH4]+

531.18272

229.0

[M+K]+

552.11206

220.3

[M+H-H2O]+

496.14616

212.4

[M+HCOO]-

558.14710

236.4

[M+CH3COO]-

572.16275

248.2

[M+Na-2H]-

534.12357

220.8

[M]+

513.14835

230.2

[M]-

513.14945

230.2

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

Schembl6815718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe