PubChemLite - Bdbm2799 (C24H26Cl2N2O6S)

Structural Information

Molecular Formula

SMILES

CNC(=S)NCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC

InChI

InChI=1S/C24H26Cl2N2O6S/c1-27-24(35)28-8-6-7-15(13-9-16(22(29)33-4)20(31-2)18(25)11-13)14-10-17(23(30)34-5)21(32-3)19(26)12-14/h7,9-12H,6,8H2,1-5H3,(H2,27,28,35)

InChIKey

SZXQFOZWAWPFBE-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-(methylcarbamothioylamino)but-1-enyl]-2-methoxybenzoate

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]+	541.09615	220.6
[M+Na]+	563.07809	226.0
[M-H]-	539.08159	227.0
[M+NH4]+	558.12269	227.7
[M+K]+	579.05203	221.0
[M+H-H2O]+	523.08613	214.1
[M+HCOO]-	585.08707	227.2
[M+CH3COO]-	599.10272	249.3
[M+Na-2H]-	561.06354	214.4
[M]+	540.08832	233.0
[M]-	540.08942	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.09615

220.6

[M+Na]+

563.07809

226.0

[M-H]-

539.08159

227.0

[M+NH4]+

558.12269

227.7

[M+K]+

579.05203

221.0

[M+H-H2O]+

523.08613

214.1

[M+HCOO]-

585.08707

227.2

[M+CH3COO]-

599.10272

249.3

[M+Na-2H]-

561.06354

214.4

[M]+

540.08832

233.0

[M]-

540.08942

233.0

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

Bdbm2799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe