PubChemLite - Methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)-5-methoxysulfanyl-pent-1-enyl]-2-methoxy-benzoate (C24H26Cl2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26Cl2O7S/c1-29-21-17(23(27)31-3)10-14(12-19(21)25)16(8-6-7-9-34-33-5)15-11-18(24(28)32-4)22(30-2)20(26)13-15/h8,10-13H,6-7,9H2,1-5H3

InChIKey

UFDSQHPQALXWIJ-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-5-methoxysulfanylpent-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]+	529.08492	213.3
[M+Na]+	551.06686	220.4
[M-H]-	527.07036	220.0
[M+NH4]+	546.11146	221.7
[M+K]+	567.04080	215.9
[M+H-H2O]+	511.07490	207.0
[M+HCOO]-	573.07584	219.1
[M+CH3COO]-	587.09149	241.9
[M+Na-2H]-	549.05231	207.4
[M]+	528.07709	229.8
[M]-	528.07819	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.08492

213.3

[M+Na]+

551.06686

220.4

[M-H]-

527.07036

220.0

[M+NH4]+

546.11146

221.7

[M+K]+

567.04080

215.9

[M+H-H2O]+

511.07490

207.0

[M+HCOO]-

573.07584

219.1

[M+CH3COO]-

587.09149

241.9

[M+Na-2H]-

549.05231

207.4

[M]+

528.07709

229.8

[M]-

528.07819

229.8

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

Methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)-5-methoxysulfanyl-pent-1-enyl]-2-methoxy-benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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