CID 3015958

Mercaptopropanediol

Structural Information

Molecular Formula
C3H8O2S
SMILES
CCC(O)(O)S
InChI
InChI=1S/C3H8O2S/c1-2-3(4,5)6/h4-6H,2H2,1H3
InChIKey
VWNAITWBRLKIIS-UHFFFAOYSA-N
Compound name
1-sulfanylpropane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

914
Patents

108.0245 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.031776 119.7
[M+Na]+ 131.013718 127.6
[M-H]- 107.017224 117.9
[M+NH4]+ 126.058323 141.9
[M+K]+ 146.987658 126.4
[M+H-H2O]+ 91.021760 116.3
[M+HCOO]- 153.022701 134.9
[M+CH3COO]- 167.038351 160.9
[M+Na-2H]- 128.999166 124.3
[M]+ 108.02395142 120.4
[M]- 108.02504858 120.4
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