CID 13931129

3-(ethenesulfonyl)propanoic acid

Structural Information

Molecular Formula
C5H8O4S
SMILES
C=CS(=O)(=O)CCC(=O)O
InChI
InChI=1S/C5H8O4S/c1-2-10(8,9)4-3-5(6)7/h2H,1,3-4H2,(H,6,7)
InChIKey
LFDVDCLITZAPIH-UHFFFAOYSA-N
Compound name
3-ethenylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

164.01433 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.021606 130.2
[M+Na]+ 187.003548 138.3
[M-H]- 163.007054 129.6
[M+NH4]+ 182.048153 150.4
[M+K]+ 202.977488 136.4
[M+H-H2O]+ 147.011590 126.1
[M+HCOO]- 209.012531 146.5
[M+CH3COO]- 223.028181 170.9
[M+Na-2H]- 184.988996 133.5
[M]+ 164.01378142 133.1
[M]- 164.01487858 133.1
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