CID 79016

3,5,5-trimethyl-2-cyclohexen-1-ol

Structural Information

Molecular Formula
C9H16O
SMILES
CC1=CC(CC(C1)(C)C)O
InChI
InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3
InChIKey
LDRWAWZXDDBHTG-UHFFFAOYSA-N
Compound name
3,5,5-trimethylcyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

265
Patents

140.12012 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 129.1
[M+Na]+ 163.10934 136.9
[M-H]- 139.11284 131.9
[M+NH4]+ 158.15394 152.7
[M+K]+ 179.08328 135.5
[M+H-H2O]+ 123.11738 125.4
[M+HCOO]- 185.11832 149.6
[M+CH3COO]- 199.13397 173.2
[M+Na-2H]- 161.09479 134.8
[M]+ 140.11957 126.9
[M]- 140.12067 126.9
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