CID 5103780

3884-76-2

Structural Information

Molecular Formula
C5H9ClO4S
SMILES
C(CS(=O)(=O)CCCl)C(=O)O
InChI
InChI=1S/C5H9ClO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4H2,(H,7,8)
InChIKey
YVVYXBHBVZBALB-UHFFFAOYSA-N
Compound name
3-(2-chloroethylsulfonyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

199.99101 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.998286 135.8
[M+Na]+ 222.980228 144.2
[M-H]- 198.983734 135.3
[M+NH4]+ 218.024833 155.6
[M+K]+ 238.954168 141.0
[M+H-H2O]+ 182.988270 132.7
[M+HCOO]- 244.989211 147.5
[M+CH3COO]- 259.004861 175.7
[M+Na-2H]- 220.965676 138.9
[M]+ 199.99046142 141.1
[M]- 199.99155858 141.1
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

patents stripe