CID 521348

3-mercapto-1-hexanol

Structural Information

Molecular Formula
C6H14OS
SMILES
CCCC(CCO)S
InChI
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
InChIKey
TYZFMFVWHZKYSE-UHFFFAOYSA-N
Compound name
3-sulfanylhexan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

83
References

2523
Patents

134.07654 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.08382 128.7
[M+Na]+ 157.06576 135.2
[M-H]- 133.06926 127.8
[M+NH4]+ 152.11036 150.6
[M+K]+ 173.03970 133.9
[M+H-H2O]+ 117.07380 124.2
[M+HCOO]- 179.07474 144.7
[M+CH3COO]- 193.09039 171.3
[M+Na-2H]- 155.05121 130.4
[M]+ 134.07599 130.9
[M]- 134.07709 130.9
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