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]+ 249.112136 153.8
[M+Na]+ 271.094078 159.7
[M-H]- 247.097584 158.9
[M+NH4]+ 266.138683 170.1
[M+K]+ 287.068018 157.2
[M+H-H2O]+ 231.102120 147.0
[M+HCOO]- 293.103061 172.5
[M+CH3COO]- 307.118711 191.5
[M+Na-2H]- 269.079526 155.3
[M]+ 248.10431142 151.7
[M]- 248.10540858 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.