CID 510664

4-[3-(cyclohexoxy)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C16H18O5
SMILES
C1CCC(CC1)OC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H18O5/c17-14(10-15(18)16(19)20)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10H2,(H,19,20)
InChIKey
OJVFMQMDKDVKCD-UHFFFAOYSA-N
Compound name
4-(3-cyclohexyloxyphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.11542 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12270 165.1
[M+Na]+ 313.10464 167.7
[M-H]- 289.10814 169.0
[M+NH4]+ 308.14924 178.6
[M+K]+ 329.07858 165.9
[M+H-H2O]+ 273.11268 157.5
[M+HCOO]- 335.11362 181.5
[M+CH3COO]- 349.12927 198.3
[M+Na-2H]- 311.09009 164.6
[M]+ 290.11487 162.3
[M]- 290.11597 162.3
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.