CID 62087

3-mercapto-2-butanol

Structural Information

Molecular Formula
C4H10OS
SMILES
CC(C(C)S)O
InChI
InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3
InChIKey
MJQWABQELVFQJL-UHFFFAOYSA-N
Compound name
3-sulfanylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

3214
Patents

106.045235 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.05251 120.8
[M+Na]+ 129.03445 130.4
[M+NH4]+ 124.07906 129.6
[M+K]+ 145.00839 124.4
[M-H]- 105.03796 120.3
[M+Na-2H]- 127.01990 123.6
[M]+ 106.04469 122.3
[M]- 106.04578 122.3
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