CID 7291

3-mercapto-1,2-propanediol

Structural Information

Molecular Formula
C3H8O2S
SMILES
C(C(CS)O)O
InChI
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2
InChIKey
PJUIMOJAAPLTRJ-UHFFFAOYSA-N
Compound name
3-sulfanylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

203
References

91571
Patents

108.0245 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.03178 119.3
[M+Na]+ 131.01372 126.5
[M-H]- 107.01722 117.3
[M+NH4]+ 126.05832 141.3
[M+K]+ 146.98766 125.4
[M+H-H2O]+ 91.021760 115.3
[M+HCOO]- 153.02270 134.9
[M+CH3COO]- 167.03835 161.5
[M+Na-2H]- 128.99917 122.0
[M]+ 108.02395 119.9
[M]- 108.02505 119.9
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

patents stripe