PubChemLite - Schembl6816343 (C25H25ClN4O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl

InChI

InChI=1S/C25H25ClN4O5S/c1-4-35-25(32)29-18-7-5-6-15(12-18)23(31)27-16-8-10-17(11-9-16)28-24(36)30-20-13-19(26)21(33-2)14-22(20)34-3/h5-14H,4H2,1-3H3,(H,27,31)(H,29,32)(H2,28,30,36)

InChIKey

PPHQXIBRIYYAPC-UHFFFAOYSA-N

Compound name

ethyl N-[3-[[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]carbamoyl]phenyl]carbamate

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]+	529.13068	223.5
[M+Na]+	551.11262	227.0
[M-H]-	527.11612	232.7
[M+NH4]+	546.15722	229.0
[M+K]+	567.08656	222.1
[M+H-H2O]+	511.12066	213.6
[M+HCOO]-	573.12160	238.2
[M+CH3COO]-	587.13725	252.1
[M+Na-2H]-	549.09807	222.6
[M]+	528.12285	230.3
[M]-	528.12395	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.13068

223.5

[M+Na]+

551.11262

227.0

[M-H]-

527.11612

232.7

[M+NH4]+

546.15722

229.0

[M+K]+

567.08656

222.1

[M+H-H2O]+

511.12066

213.6

[M+HCOO]-

573.12160

238.2

[M+CH3COO]-

587.13725

252.1

[M+Na-2H]-

549.09807

222.6

[M]+

528.12285

230.3

[M]-

528.12395

230.3

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

Schembl6816343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe