CID 15706973

3-hydroxy-4,4-dimethylcyclohexan-1-one

Structural Information

Molecular Formula
C8H14O2
SMILES
CC1(CCC(=O)CC1O)C
InChI
InChI=1S/C8H14O2/c1-8(2)4-3-6(9)5-7(8)10/h7,10H,3-5H2,1-2H3
InChIKey
ANGDHMYJDGPYCB-UHFFFAOYSA-N
Compound name
3-hydroxy-4,4-dimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

142.09938 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 128.5
[M+Na]+ 165.08860 135.9
[M-H]- 141.09210 131.0
[M+NH4]+ 160.13320 151.7
[M+K]+ 181.06254 134.7
[M+H-H2O]+ 125.09664 124.8
[M+HCOO]- 187.09758 148.2
[M+CH3COO]- 201.11323 171.7
[M+Na-2H]- 163.07405 133.7
[M]+ 142.09883 125.1
[M]- 142.09993 125.2
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