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]+ 291.122696 165.1
[M+Na]+ 313.104638 167.7
[M-H]- 289.108144 169.0
[M+NH4]+ 308.149243 178.6
[M+K]+ 329.078578 165.9
[M+H-H2O]+ 273.112680 157.5
[M+HCOO]- 335.113621 181.5
[M+CH3COO]- 349.129271 198.3
[M+Na-2H]- 311.090086 164.6
[M]+ 290.11487142 162.3
[M]- 290.11596858 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.