CID 4962136

5-(3-methoxyphenyl)cyclohexane-1,3-dione

Structural Information

Molecular Formula
C13H14O3
SMILES
COC1=CC=CC(=C1)C2CC(=O)CC(=O)C2
InChI
InChI=1S/C13H14O3/c1-16-13-4-2-3-9(7-13)10-5-11(14)8-12(15)6-10/h2-4,7,10H,5-6,8H2,1H3
InChIKey
AQUXWSRUHWNKNU-UHFFFAOYSA-N
Compound name
5-(3-methoxyphenyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

218.0943 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 145.6
[M+Na]+ 241.08352 152.8
[M-H]- 217.08702 152.3
[M+NH4]+ 236.12812 164.1
[M+K]+ 257.05746 150.4
[M+H-H2O]+ 201.09156 138.8
[M+HCOO]- 263.09250 167.1
[M+CH3COO]- 277.10815 188.0
[M+Na-2H]- 239.06897 149.3
[M]+ 218.09375 144.2
[M]- 218.09485 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