CID 37246

2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione

Structural Information

Molecular Formula
C9H12O3
SMILES
CC1=C(C(=O)CC(C1=O)(C)C)O
InChI
InChI=1S/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3
InChIKey
BSRFZJMVFOPNKR-UHFFFAOYSA-N
Compound name
2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

168.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 129.7
[M+Na]+ 191.067858 139.9
[M-H]- 167.071364 133.2
[M+NH4]+ 186.112463 152.5
[M+K]+ 207.041798 138.3
[M+H-H2O]+ 151.075900 126.4
[M+HCOO]- 213.076841 151.0
[M+CH3COO]- 227.092491 178.0
[M+Na-2H]- 189.053306 134.5
[M]+ 168.07809142 129.9
[M]- 168.07918858 129.9
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