CID 510687

4-[3-(3,4-dihydronaphthalen-1-yl)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C20H16O4
SMILES
C1CC2=CC=CC=C2C(=C1)C3=CC(=CC=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C20H16O4/c21-18(12-19(22)20(23)24)15-8-3-7-14(11-15)17-10-4-6-13-5-1-2-9-16(13)17/h1-3,5,7-11H,4,6,12H2,(H,23,24)
InChIKey
HSQANJUYITUBRW-UHFFFAOYSA-N
Compound name
4-[3-(3,4-dihydronaphthalen-1-yl)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10486 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11214 172.7
[M+Na]+ 343.09408 177.9
[M-H]- 319.09758 178.3
[M+NH4]+ 338.13868 186.3
[M+K]+ 359.06802 173.7
[M+H-H2O]+ 303.10212 164.6
[M+HCOO]- 365.10306 190.1
[M+CH3COO]- 379.11871 206.5
[M+Na-2H]- 341.07953 174.5
[M]+ 320.10431 171.8
[M]- 320.10541 171.8
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.