CID 91463

Sobrerol

Structural Information

Molecular Formula
C10H18O2
SMILES
CC1=CCC(CC1O)C(C)(C)O
InChI
InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3
InChIKey
OMDMTHRBGUBUCO-UHFFFAOYSA-N
Compound name
5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

3412
Patents

170.13068 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 138.5
[M+Na]+ 193.11990 144.9
[M-H]- 169.12340 139.4
[M+NH4]+ 188.16450 158.1
[M+K]+ 209.09384 142.9
[M+H-H2O]+ 153.12794 134.3
[M+HCOO]- 215.12888 155.7
[M+CH3COO]- 229.14453 176.5
[M+Na-2H]- 191.10535 142.6
[M]+ 170.13013 135.4
[M]- 170.13123 135.4
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

No patent data available for this compound.