PubChemLite - Schembl6816182 (C24H22ClN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22ClN3O5S/c1-31-20-13-21(32-2)19(12-18(20)25)28-24(34)27-17-9-7-16(8-10-17)26-22(29)14-5-4-6-15(11-14)23(30)33-3/h4-13H,1-3H3,(H,26,29)(H2,27,28,34)

InChIKey

JFVZLASFAAUWNF-UHFFFAOYSA-N

Compound name

methyl 3-[[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]carbamoyl]benzoate

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]+	500.10414	216.2
[M+Na]+	522.08608	221.0
[M-H]-	498.08958	225.8
[M+NH4]+	517.13068	223.1
[M+K]+	538.06002	216.0
[M+H-H2O]+	482.09412	206.8
[M+HCOO]-	544.09506	230.2
[M+CH3COO]-	558.11071	244.5
[M+Na-2H]-	520.07153	214.8
[M]+	499.09631	223.4
[M]-	499.09741	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.10414

216.2

[M+Na]+

522.08608

221.0

[M-H]-

498.08958

225.8

[M+NH4]+

517.13068

223.1

[M+K]+

538.06002

216.0

[M+H-H2O]+

482.09412

206.8

[M+HCOO]-

544.09506

230.2

[M+CH3COO]-

558.11071

244.5

[M+Na-2H]-

520.07153

214.8

[M]+

499.09631

223.4

[M]-

499.09741

223.4

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

Schembl6816182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe