CID 13357711

3-sulfanyl-4-methylpentan-1-ol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

134.07654 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.083816 129.0
[M+Na]+ 157.065758 135.2
[M-H]- 133.069264 128.1
[M+NH4]+ 152.110363 150.8
[M+K]+ 173.039698 134.4
[M+H-H2O]+ 117.073800 124.5
[M+HCOO]- 179.074741 143.9
[M+CH3COO]- 193.090391 172.1
[M+Na-2H]- 155.051206 129.6
[M]+ 134.07599142 130.6
[M]- 134.07708858 130.6
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