CID 6429308

4-mercapto-4-methyl-2-pentanol

Structural Information

Molecular Formula
C6H14OS
SMILES
CC(CC(C)(C)S)O
InChI
InChI=1S/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
InChIKey
FDBQLLMYSACLPB-UHFFFAOYSA-N
Compound name
4-methyl-4-sulfanylpentan-2-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

308
Patents

134.07654 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.083816 128.8
[M+Na]+ 157.065758 135.7
[M-H]- 133.069264 128.2
[M+NH4]+ 152.110363 150.8
[M+K]+ 173.039698 134.8
[M+H-H2O]+ 117.073800 124.9
[M+HCOO]- 179.074741 143.3
[M+CH3COO]- 193.090391 171.6
[M+Na-2H]- 155.051206 131.2
[M]+ 134.07599142 130.5
[M]- 134.07708858 130.5
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