CID 510797

2,4-dioxo-4-(1-phenyltetralin-5-yl)butanoic acid

Structural Information

Molecular Formula
C20H18O4
SMILES
C1CC(C2=C(C1)C(=CC=C2)C(=O)CC(=O)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C20H18O4/c21-18(12-19(22)20(23)24)17-11-5-9-15-14(8-4-10-16(15)17)13-6-2-1-3-7-13/h1-3,5-7,9,11,14H,4,8,10,12H2,(H,23,24)
InChIKey
BHHGHEQJSRFIRS-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(5-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1205 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 173.6
[M+Na]+ 345.10972 177.8
[M-H]- 321.11322 178.8
[M+NH4]+ 340.15432 187.0
[M+K]+ 361.08366 173.7
[M+H-H2O]+ 305.11776 165.6
[M+HCOO]- 367.11870 189.6
[M+CH3COO]- 381.13435 206.9
[M+Na-2H]- 343.09517 174.4
[M]+ 322.11995 171.2
[M]- 322.12105 171.2
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.