CID 87206

3-mercapto-1-propanesulfonic acid

Structural Information

Molecular Formula
C3H8O3S2
SMILES
C(CS)CS(=O)(=O)O
InChI
InChI=1S/C3H8O3S2/c4-8(5,6)3-1-2-7/h7H,1-3H2,(H,4,5,6)
InChIKey
OBDVFOBWBHMJDG-UHFFFAOYSA-N
Compound name
3-sulfanylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

6765
Patents

155.99149 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.99877 132.0
[M+Na]+ 178.98071 140.3
[M+NH4]+ 174.02531 139.4
[M+K]+ 194.95465 133.1
[M-H]- 154.98421 129.9
[M+Na-2H]- 176.96616 133.1
[M]+ 155.99094 133.3
[M]- 155.99204 133.3
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