CID 566005

2-allyl-cyclohexane-1,3-dione

Structural Information

Molecular Formula
C9H12O2
SMILES
C=CCC1C(=O)CCCC1=O
InChI
InChI=1S/C9H12O2/c1-2-4-7-8(10)5-3-6-9(7)11/h2,7H,1,3-6H2
InChIKey
MRTQMTHMKFASNS-UHFFFAOYSA-N
Compound name
2-prop-2-enylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

152.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 129.9
[M+Na]+ 175.072938 137.0
[M-H]- 151.076444 133.3
[M+NH4]+ 170.117543 151.2
[M+K]+ 191.046878 135.1
[M+H-H2O]+ 135.080980 125.0
[M+HCOO]- 197.081921 151.2
[M+CH3COO]- 211.097571 176.1
[M+Na-2H]- 173.058386 134.0
[M]+ 152.08317142 127.1
[M]- 152.08426858 127.1
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