CID 13179805

85477-01-6

Structural Information

Molecular Formula

C₉H₁₁ClO₅S

SMILES

COC1=CC(=C(C=C1OC)S(=O)(=O)Cl)OC

InChI

InChI=1S/C9H11ClO5S/c1-13-6-4-8(15-3)9(16(10,11)12)5-7(6)14-2/h4-5H,1-3H3

InChIKey

LSFOYENWQJZHKY-UHFFFAOYSA-N

Compound name

2,4,5-trimethoxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 266.0016 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

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]+	267.00888	149.2
[M+Na]+	288.99082	160.2
[M-H]-	264.99432	154.3
[M+NH4]+	284.03542	167.8
[M+K]+	304.96476	157.5
[M+H-H2O]+	248.99886	144.9
[M+HCOO]-	310.99980	163.9
[M+CH3COO]-	325.01545	191.4
[M+Na-2H]-	286.97627	153.1
[M]+	266.00105	159.6
[M]-	266.00215	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe