CID 102921

2-mercaptopropanol

Structural Information

Molecular Formula
C3H8OS
SMILES
CC(CO)S
InChI
InChI=1S/C3H8OS/c1-3(5)2-4/h3-5H,2H2,1H3
InChIKey
QNNVICQPXUUBSN-UHFFFAOYSA-N
Compound name
2-sulfanylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1963
Patents

92.02959 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.036866 115.2
[M+Na]+ 115.018808 122.9
[M-H]- 91.022314 114.8
[M+NH4]+ 110.063413 138.7
[M+K]+ 130.992748 122.5
[M+H-H2O]+ 75.026850 111.3
[M+HCOO]- 137.027791 132.1
[M+CH3COO]- 151.043441 162.2
[M+Na-2H]- 113.004256 118.4
[M]+ 92.02904142 116.3
[M]- 92.03013858 116.3
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