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]+ 131.08890 127.7
[M+Na]+ 153.07084 134.7
[M-H]- 129.07434 128.3
[M+NH4]+ 148.11544 150.6
[M+K]+ 169.04478 133.3
[M+H-H2O]+ 113.07888 123.2
[M+HCOO]- 175.07982 144.9
[M+CH3COO]- 189.09547 173.6
[M+Na-2H]- 151.05629 129.5
[M]+ 130.08107 130.1
[M]- 130.08217 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.