CID 348621

2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid

Structural Information

Molecular Formula
C10H8N2O3
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)CC(=O)O
InChI
InChI=1S/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)
InChIKey
ZEDQLIHBPGNGEC-UHFFFAOYSA-N
Compound name
2-(4-oxo-3H-phthalazin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

177
Patents

204.0535 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06078 140.5
[M+Na]+ 227.04272 150.0
[M-H]- 203.04622 140.2
[M+NH4]+ 222.08732 156.5
[M+K]+ 243.01666 145.9
[M+H-H2O]+ 187.05076 133.5
[M+HCOO]- 249.05170 158.9
[M+CH3COO]- 263.06735 179.9
[M+Na-2H]- 225.02817 148.0
[M]+ 204.05295 139.9
[M]- 204.05405 139.9
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