CID 5103780

3-(2-chloroethanesulfonyl)propanoic acid

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

28
Patents

199.99101 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99829 135.8
[M+Na]+ 222.98023 144.2
[M-H]- 198.98373 135.3
[M+NH4]+ 218.02483 155.6
[M+K]+ 238.95417 141.0
[M+H-H2O]+ 182.98827 132.7
[M+HCOO]- 244.98921 147.5
[M+CH3COO]- 259.00486 175.7
[M+Na-2H]- 220.96568 138.9
[M]+ 199.99046 141.1
[M]- 199.99156 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