CID 10608119

Methyl 4-(chlorosulfonyl)butanoate

Structural Information

Molecular Formula
C5H9ClO4S
SMILES
COC(=O)CCCS(=O)(=O)Cl
InChI
InChI=1S/C5H9ClO4S/c1-10-5(7)3-2-4-11(6,8)9/h2-4H2,1H3
InChIKey
JJXNQSGCXYTONF-UHFFFAOYSA-N
Compound name
methyl 4-chlorosulfonylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

199.99101 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99829 135.5
[M+Na]+ 222.98023 144.4
[M-H]- 198.98373 136.6
[M+NH4]+ 218.02483 156.1
[M+K]+ 238.95417 142.2
[M+H-H2O]+ 182.98827 132.2
[M+HCOO]- 244.98921 148.7
[M+CH3COO]- 259.00486 177.7
[M+Na-2H]- 220.96568 139.1
[M]+ 199.99046 142.6
[M]- 199.99156 142.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe