CID 458095

5-methylcyclohexane-1,3-dione

Structural Information

Molecular Formula
C7H10O2
SMILES
CC1CC(=O)CC(=O)C1
InChI
InChI=1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3
InChIKey
DMIIMPQQPXUKOO-UHFFFAOYSA-N
Compound name
5-methylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

703
Patents

126.06808 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 124.4
[M+Na]+ 149.05730 136.0
[M+NH4]+ 144.10190 133.1
[M+K]+ 165.03124 130.2
[M-H]- 125.06080 126.0
[M+Na-2H]- 147.04275 129.4
[M]+ 126.06753 126.3
[M]- 126.06863 126.3
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