CID 15959092

Chembl377634

Structural Information

Molecular Formula
C21H14BrClN2O
SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)C3=CC=C(C=C3)Br)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H14BrClN2O/c22-15-7-11-17(12-8-15)25-21(26)19-4-2-1-3-18(19)20(24-25)13-14-5-9-16(23)10-6-14/h1-12H,13H2
InChIKey
OCKGYHHJPPCJJI-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

423.9978 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.00508 190.1
[M+Na]+ 446.98702 203.7
[M-H]- 422.99052 200.3
[M+NH4]+ 442.03162 203.2
[M+K]+ 462.96096 188.7
[M+H-H2O]+ 406.99506 186.7
[M+HCOO]- 468.99600 203.6
[M+CH3COO]- 483.01165 202.2
[M+Na-2H]- 444.97247 196.2
[M]+ 423.99725 211.5
[M]- 423.99835 211.5
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

No patent data available for this compound.