CID 13353282

4-mercapto-3-methyl-2-butanol

Structural Information

Molecular Formula
C5H12OS
SMILES
CC(CS)C(C)O
InChI
InChI=1S/C5H12OS/c1-4(3-7)5(2)6/h4-7H,3H2,1-2H3
InChIKey
BCYQZLULZVJEII-UHFFFAOYSA-N
Compound name
3-methyl-4-sulfanylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

51
Patents

120.06088 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.06816 124.4
[M+Na]+ 143.05010 131.1
[M-H]- 119.05360 123.8
[M+NH4]+ 138.09470 146.8
[M+K]+ 159.02404 130.6
[M+H-H2O]+ 103.05814 120.2
[M+HCOO]- 165.05908 139.6
[M+CH3COO]- 179.07473 169.1
[M+Na-2H]- 141.03555 125.5
[M]+ 120.06033 125.6
[M]- 120.06143 125.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe