CID 24811739

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

Structural Information

Molecular Formula
C16H10FN3O
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)C#N
InChI
InChI=1S/C16H10FN3O/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(21)20-19-15/h1-7H,8H2,(H,20,21)
InChIKey
LCPWJQRZOHAMOZ-UHFFFAOYSA-N
Compound name
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

279.08078 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08806 164.5
[M+Na]+ 302.07000 176.8
[M-H]- 278.07350 165.5
[M+NH4]+ 297.11460 176.3
[M+K]+ 318.04394 167.8
[M+H-H2O]+ 262.07804 148.1
[M+HCOO]- 324.07898 179.3
[M+CH3COO]- 338.09463 173.8
[M+Na-2H]- 300.05545 169.5
[M]+ 279.08023 157.7
[M]- 279.08133 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe