CID 3016737

3-sulfinopropionate

Structural Information

Molecular Formula
C3H6O4S
SMILES
C(CS(=O)O)C(=O)O
InChI
InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)
InChIKey
GBHSTQUVJWQJOK-UHFFFAOYSA-N
Compound name
3-sulfinopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

22
Patents

137.99867 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.00595 123.7
[M+Na]+ 160.98789 130.9
[M-H]- 136.99139 121.7
[M+NH4]+ 156.03249 144.1
[M+K]+ 176.96183 129.9
[M+H-H2O]+ 120.99593 119.4
[M+HCOO]- 182.99687 139.1
[M+CH3COO]- 197.01252 164.7
[M+Na-2H]- 158.97334 125.5
[M]+ 137.99812 125.2
[M]- 137.99922 125.2
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