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]+ 153.09100 129.4
[M+Na]+ 175.07294 136.9
[M-H]- 151.07644 133.2
[M+NH4]+ 170.11754 150.8
[M+K]+ 191.04688 135.9
[M+H-H2O]+ 135.08098 124.5
[M+HCOO]- 197.08192 150.9
[M+CH3COO]- 211.09757 177.4
[M+Na-2H]- 173.05839 133.2
[M]+ 152.08317 128.1
[M]- 152.08427 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