CID 550967

2,2-dimethylcyclohexane-1,3-dione

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1(C(=O)CCCC1=O)C
InChI
InChI=1S/C8H12O2/c1-8(2)6(9)4-3-5-7(8)10/h3-5H2,1-2H3
InChIKey
AOPBDTHQAIWWMI-UHFFFAOYSA-N
Compound name
2,2-dimethylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

140.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 125.6
[M+Na]+ 163.07294 133.7
[M-H]- 139.07644 129.6
[M+NH4]+ 158.11754 149.6
[M+K]+ 179.04688 133.0
[M+H-H2O]+ 123.08098 121.8
[M+HCOO]- 185.08192 147.1
[M+CH3COO]- 199.09757 173.5
[M+Na-2H]- 161.05839 131.5
[M]+ 140.08317 123.5
[M]- 140.08427 123.5
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

No patent data available for this compound.