CID 28974984

4-phenylcyclohexanethiol

Structural Information

Molecular Formula
C12H16S
SMILES
C1CC(CCC1C2=CC=CC=C2)S
InChI
InChI=1S/C12H16S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2
InChIKey
HSUGQRCMAWNUTK-UHFFFAOYSA-N
Compound name
4-phenylcyclohexane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

192.09727 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.10455 140.5
[M+Na]+ 215.08649 146.3
[M-H]- 191.08999 146.7
[M+NH4]+ 210.13109 160.5
[M+K]+ 231.06043 142.8
[M+H-H2O]+ 175.09453 134.1
[M+HCOO]- 237.09547 156.2
[M+CH3COO]- 251.11112 152.9
[M+Na-2H]- 213.07194 142.9
[M]+ 192.09672 137.3
[M]- 192.09782 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe