CID 49852441

3-sulfopropanediol

Structural Information

Molecular Formula
C3H8O5S
SMILES
C([C@H](CS(=O)(=O)O)O)O
InChI
InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1
InChIKey
YPFUJZAAZJXMIP-GSVOUGTGSA-N
Compound name
(2R)-2,3-dihydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1019
Patents

156.00925 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.01653 127.9
[M+Na]+ 178.99847 135.0
[M-H]- 155.00197 124.4
[M+NH4]+ 174.04307 146.9
[M+K]+ 194.97241 133.4
[M+H-H2O]+ 139.00651 124.0
[M+HCOO]- 201.00745 141.5
[M+CH3COO]- 215.02310 163.9
[M+Na-2H]- 176.98392 131.2
[M]+ 156.00870 128.9
[M]- 156.00980 128.9
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

No patent data available for this compound.