CID 347343

5-(4-methoxyphenyl)cyclohexane-1,3-dione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

60
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

literature stripe

Patent stripe

patents stripe