CID 22486388

3-sulfopropanal

Structural Information

Molecular Formula
C3H6O4S
SMILES
C(CS(=O)(=O)O)C=O
InChI
InChI=1S/C3H6O4S/c4-2-1-3-8(5,6)7/h2H,1,3H2,(H,5,6,7)
InChIKey
CZJYONJVHLMKCY-UHFFFAOYSA-N
Compound name
3-oxopropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

547
Patents

137.99867 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.00595 122.7
[M+Na]+ 160.98789 131.5
[M-H]- 136.99139 122.3
[M+NH4]+ 156.03249 144.1
[M+K]+ 176.96183 130.3
[M+H-H2O]+ 120.99593 118.7
[M+HCOO]- 182.99687 140.4
[M+CH3COO]- 197.01252 165.0
[M+Na-2H]- 158.97334 128.0
[M]+ 137.99812 126.1
[M]- 137.99922 126.1
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