CID 24811740

2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid

Structural Information

Molecular Formula
C16H11FN2O3
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)C(=O)O
InChI
InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKey
PAXLJNGPFJEKQX-UHFFFAOYSA-N
Compound name
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

360
Patents

298.07538 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08266 165.7
[M+Na]+ 321.06460 175.6
[M-H]- 297.06810 167.4
[M+NH4]+ 316.10920 177.7
[M+K]+ 337.03854 169.0
[M+H-H2O]+ 281.07264 155.9
[M+HCOO]- 343.07358 182.2
[M+CH3COO]- 357.08923 176.1
[M+Na-2H]- 319.05005 170.3
[M]+ 298.07483 164.3
[M]- 298.07593 164.3
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