CID 253176

6-acetyl-3-methyl-2-cyclohexen-1-one

Structural Information

Molecular Formula
C9H12O2
SMILES
CC1=CC(=O)C(CC1)C(=O)C
InChI
InChI=1S/C9H12O2/c1-6-3-4-8(7(2)10)9(11)5-6/h5,8H,3-4H2,1-2H3
InChIKey
CRHGSBGMOSDOKP-UHFFFAOYSA-N
Compound name
6-acetyl-3-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

152.08372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 129.4
[M+Na]+ 175.072938 136.9
[M-H]- 151.076444 133.2
[M+NH4]+ 170.117543 150.8
[M+K]+ 191.046878 135.9
[M+H-H2O]+ 135.080980 124.5
[M+HCOO]- 197.081921 150.9
[M+CH3COO]- 211.097571 177.4
[M+Na-2H]- 173.058386 133.2
[M]+ 152.08317142 128.1
[M]- 152.08426858 128.1
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