CID 3473723

76972-40-2

Structural Information

Molecular Formula
C17H14N2O3
SMILES
C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CCC(=O)O
InChI
InChI=1S/C17H14N2O3/c20-15(21)10-11-19-17(22)14-9-5-4-8-13(14)16(18-19)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
InChIKey
FDEHZLRHPXQYOR-UHFFFAOYSA-N
Compound name
3-(1-oxo-4-phenylphthalazin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.10043 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10771 166.7
[M+Na]+ 317.08965 175.6
[M-H]- 293.09315 170.6
[M+NH4]+ 312.13425 179.3
[M+K]+ 333.06359 170.1
[M+H-H2O]+ 277.09769 157.1
[M+HCOO]- 339.09863 185.4
[M+CH3COO]- 353.11428 200.7
[M+Na-2H]- 315.07510 172.6
[M]+ 294.09988 167.9
[M]- 294.10098 167.9
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.