CID 54593920

Methyl 6-(chlorosulfonyl)hexanoate

Structural Information

Molecular Formula

C₇H₁₃ClO₄S

SMILES

COC(=O)CCCCCS(=O)(=O)Cl

InChI

InChI=1S/C7H13ClO4S/c1-12-7(9)5-3-2-4-6-13(8,10)11/h2-6H2,1H3

InChIKey

VAALRKODFRNCMR-UHFFFAOYSA-N

Compound name

methyl 6-chlorosulfonylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 228.02231 Da
Monoisotopic Mass: 1.3
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]+	229.02959	144.6
[M+Na]+	251.01153	152.7
[M-H]-	227.01503	145.3
[M+NH4]+	246.05613	164.1
[M+K]+	266.98547	150.0
[M+H-H2O]+	211.01957	140.9
[M+HCOO]-	273.02051	157.2
[M+CH3COO]-	287.03616	183.6
[M+Na-2H]-	248.99698	147.2
[M]+	228.02176	152.5
[M]-	228.02286	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe