PubChemLite - Nsc692623 (C23H24Cl2O9S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCOS(=O)(=O)C)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C23H24Cl2O9S/c1-30-20-16(22(26)32-3)9-13(11-18(20)24)15(7-6-8-34-35(5,28)29)14-10-17(23(27)33-4)21(31-2)19(25)12-14/h7,9-12H,6,8H2,1-5H3

InChIKey

UJPRYSXXSSXRMW-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-methylsulfonyloxybut-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]+	547.05908	211.1
[M+Na]+	569.04102	218.6
[M-H]-	545.04452	218.3
[M+NH4]+	564.08562	218.5
[M+K]+	585.01496	215.6
[M+H-H2O]+	529.04906	205.3
[M+HCOO]-	591.05000	216.5
[M+CH3COO]-	605.06565	242.6
[M+Na-2H]-	567.02647	208.0
[M]+	546.05125	228.3
[M]-	546.05235	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.05908

211.1

[M+Na]+

569.04102

218.6

[M-H]-

545.04452

218.3

[M+NH4]+

564.08562

218.5

[M+K]+

585.01496

215.6

[M+H-H2O]+

529.04906

205.3

[M+HCOO]-

591.05000

216.5

[M+CH3COO]-

605.06565

242.6

[M+Na-2H]-

567.02647

208.0

[M]+

546.05125

228.3

[M]-

546.05235

228.3

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

Nsc692623

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe