CID 17122313

5-(2-methoxyphenyl)-1,3-cyclohexanedione

Structural Information

Molecular Formula
C13H14O3
SMILES
COC1=CC=CC=C1C2CC(=O)CC(=O)C2
InChI
InChI=1S/C13H14O3/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-5,9H,6-8H2,1H3
InChIKey
KDFGJXOGEXWKQI-UHFFFAOYSA-N
Compound name
5-(2-methoxyphenyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

218.0943 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.101576 145.6
[M+Na]+ 241.083518 152.8
[M-H]- 217.087024 152.3
[M+NH4]+ 236.128123 164.1
[M+K]+ 257.057458 150.4
[M+H-H2O]+ 201.091560 138.8
[M+HCOO]- 263.092501 167.1
[M+CH3COO]- 277.108151 188.0
[M+Na-2H]- 239.068966 149.3
[M]+ 218.09375142 144.2
[M]- 218.09484858 144.2
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