CID 295622

Nsc165193

Structural Information

Molecular Formula
C14H16O4
SMILES
COC1=CC=C(C=C1)C2CCC(=O)CC2C(=O)O
InChI
InChI=1S/C14H16O4/c1-18-11-5-2-9(3-6-11)12-7-4-10(15)8-13(12)14(16)17/h2-3,5-6,12-13H,4,7-8H2,1H3,(H,16,17)
InChIKey
HTPVKBOETCNMAK-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-5-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 153.8
[M+Na]+ 271.09408 159.7
[M-H]- 247.09758 158.9
[M+NH4]+ 266.13868 170.1
[M+K]+ 287.06802 157.2
[M+H-H2O]+ 231.10212 147.0
[M+HCOO]- 293.10306 172.5
[M+CH3COO]- 307.11871 191.5
[M+Na-2H]- 269.07953 155.3
[M]+ 248.10431 151.7
[M]- 248.10541 151.7
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.