CID 5278

Ponalrestat

Structural Information

Molecular Formula
C17H12BrFN2O3
SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O
InChI
InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
InChIKey
LKBFFDOJUKLQNY-UHFFFAOYSA-N
Compound name
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

170
References

2031
Patents

390.00153 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.00881 179.3
[M+Na]+ 412.99075 191.9
[M-H]- 388.99425 184.8
[M+NH4]+ 408.03535 192.4
[M+K]+ 428.96469 178.7
[M+H-H2O]+ 372.99879 175.9
[M+HCOO]- 434.99973 194.6
[M+CH3COO]- 449.01538 214.0
[M+Na-2H]- 410.97620 183.8
[M]+ 390.00098 198.8
[M]- 390.00208 198.8
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