CID 101115

2,6,6-trimethyl-2-hydroxycyclohexanone

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1(CCCC(C1=O)(C)O)C
InChI
InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3
InChIKey
FWCGLHYHGUHPRY-UHFFFAOYSA-N
Compound name
2-hydroxy-2,6,6-trimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

114
Patents

156.11504 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 131.2
[M+Na]+ 179.10426 139.2
[M-H]- 155.10776 134.0
[M+NH4]+ 174.14886 156.0
[M+K]+ 195.07820 138.1
[M+H-H2O]+ 139.11230 128.4
[M+HCOO]- 201.11324 150.6
[M+CH3COO]- 215.12889 174.6
[M+Na-2H]- 177.08971 137.3
[M]+ 156.11449 128.8
[M]- 156.11559 128.8
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