CID 14249191

2-mercapto-3-methyl-1-butanol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

62
Patents

120.06088 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe