CID 88211

3-mercapto-1-propanol

Structural Information

Molecular Formula
C3H8OS
SMILES
C(CO)CS
InChI
InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
InChIKey
SHLSSLVZXJBVHE-UHFFFAOYSA-N
Compound name
3-sulfanylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

7843
Patents

92.02959 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.036866 115.5
[M+Na]+ 115.01881 126.0
[M+NH4]+ 110.06341 124.8
[M+K]+ 130.99275 118.6
[M-H]- 91.022314 115.5
[M+Na-2H]- 113.00426 119.3
[M]+ 92.029041 117.4
[M]- 92.030139 117.4
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