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

0
Patents

228.02231 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.