PubChemLite - Schembl7163017 (C26H22ClN3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC4=CC=CC=C43)Cl)OC

InChI

InChI=1S/C26H22ClN3O3S/c1-32-23-15-24(33-2)22(14-21(23)27)30-26(34)29-18-12-10-17(11-13-18)28-25(31)20-9-5-7-16-6-3-4-8-19(16)20/h3-15H,1-2H3,(H,28,31)(H2,29,30,34)

InChIKey

BOKFQKQUDGHHHC-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]naphthalene-1-carboxamide

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]+	492.11431	214.1
[M+Na]+	514.09625	220.1
[M-H]-	490.09975	224.0
[M+NH4]+	509.14085	222.4
[M+K]+	530.07019	213.0
[M+H-H2O]+	474.10429	204.6
[M+HCOO]-	536.10523	227.6
[M+CH3COO]-	550.12088	221.8
[M+Na-2H]-	512.08170	216.0
[M]+	491.10648	219.6
[M]-	491.10758	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.11431

214.1

[M+Na]+

514.09625

220.1

[M-H]-

490.09975

224.0

[M+NH4]+

509.14085

222.4

[M+K]+

530.07019

213.0

[M+H-H2O]+

474.10429

204.6

[M+HCOO]-

536.10523

227.6

[M+CH3COO]-

550.12088

221.8

[M+Na-2H]-

512.08170

216.0

[M]+

491.10648

219.6

[M]-

491.10758

219.6

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

Schembl7163017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe