CID 819382

(1-oxo-4-phenyl-2(1h)-phthalazinyl)acetic acid

Structural Information

Molecular Formula
C16H12N2O3
SMILES
C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CC(=O)O
InChI
InChI=1S/C16H12N2O3/c19-14(20)10-18-16(21)13-9-5-4-8-12(13)15(17-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChIKey
GYXUGIHFRFKEMD-UHFFFAOYSA-N
Compound name
2-(1-oxo-4-phenylphthalazin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

280.08478 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09206 162.1
[M+Na]+ 303.07400 171.5
[M-H]- 279.07750 166.2
[M+NH4]+ 298.11860 175.3
[M+K]+ 319.04794 166.2
[M+H-H2O]+ 263.08204 152.8
[M+HCOO]- 325.08298 181.2
[M+CH3COO]- 339.09863 173.4
[M+Na-2H]- 301.05945 168.6
[M]+ 280.08423 163.1
[M]- 280.08533 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe