CID 793417

28081-54-1

Structural Information

Molecular Formula
C17H14N2O3
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C(=N2)CC(=O)O
InChI
InChI=1S/C17H14N2O3/c20-16(21)10-15-13-8-4-5-9-14(13)17(22)19(18-15)11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
InChIKey
RQPPZGICNYEPHM-UHFFFAOYSA-N
Compound name
2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
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

literature stripe

Patent stripe

patents stripe