CID 566734

4-hydroxy-3,5,5-trimethylcyclohex-2-enone

Structural Information

Molecular Formula
C9H14O2
SMILES
CC1=CC(=O)CC(C1O)(C)C
InChI
InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3
InChIKey
RLDREDRZMOWDOA-UHFFFAOYSA-N
Compound name
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

102
Patents

154.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 129.6
[M+Na]+ 177.08860 138.6
[M-H]- 153.09210 132.7
[M+NH4]+ 172.13320 152.8
[M+K]+ 193.06254 137.1
[M+H-H2O]+ 137.09664 126.1
[M+HCOO]- 199.09758 150.5
[M+CH3COO]- 213.11323 175.6
[M+Na-2H]- 175.07405 134.8
[M]+ 154.09883 128.5
[M]- 154.09993 128.5
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