CID 62374

Ketoisophorone

Structural Information

Molecular Formula
C9H12O2
SMILES
CC1=CC(=O)CC(C1=O)(C)C
InChI
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChIKey
AYJXHIDNNLJQDT-UHFFFAOYSA-N
Compound name
2,6,6-trimethylcyclohex-2-ene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

26
References

2080
Patents

152.08372 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 126.6
[M+Na]+ 175.072938 136.3
[M-H]- 151.076444 131.2
[M+NH4]+ 170.117543 150.6
[M+K]+ 191.046878 135.1
[M+H-H2O]+ 135.080980 122.9
[M+HCOO]- 197.081921 149.3
[M+CH3COO]- 211.097571 177.3
[M+Na-2H]- 173.058386 132.5
[M]+ 152.08317142 126.8
[M]- 152.08426858 126.8
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