CID 123779789

5-methylhex-4-ene-1-thiol

Structural Information

Molecular Formula
C7H14S
SMILES
CC(=CCCCS)C
InChI
InChI=1S/C7H14S/c1-7(2)5-3-4-6-8/h5,8H,3-4,6H2,1-2H3
InChIKey
MLHAFFIXRVBUHY-UHFFFAOYSA-N
Compound name
5-methylhex-4-ene-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

130.08162 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.088896 127.7
[M+Na]+ 153.070838 134.7
[M-H]- 129.074344 128.3
[M+NH4]+ 148.115443 150.6
[M+K]+ 169.044778 133.3
[M+H-H2O]+ 113.078880 123.2
[M+HCOO]- 175.079821 144.9
[M+CH3COO]- 189.095471 173.6
[M+Na-2H]- 151.056286 129.5
[M]+ 130.08107142 130.1
[M]- 130.08216858 130.1
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

No patent data available for this compound.