CID 21259899

3-methylcyclohexane-1-thiol

Structural Information

Molecular Formula
C7H14S
SMILES
CC1CCCC(C1)S
InChI
InChI=1S/C7H14S/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
InChIKey
PWHHTYJQSMSOEC-UHFFFAOYSA-N
Compound name
3-methylcyclohexane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
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 125.5
[M+Na]+ 153.070838 131.8
[M-H]- 129.074344 128.9
[M+NH4]+ 148.115443 148.3
[M+K]+ 169.044778 130.4
[M+H-H2O]+ 113.078880 120.7
[M+HCOO]- 175.079821 141.0
[M+CH3COO]- 189.095471 171.5
[M+Na-2H]- 151.056286 127.7
[M]+ 130.08107142 123.0
[M]- 130.08216858 123.0
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