CID 11522042

Chembl67457

Structural Information

Molecular Formula
C16H13ClN2O
SMILES
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClN2O/c1-19-16(20)14-5-3-2-4-13(14)15(18-19)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKey
QZOXWSKLFOUEKD-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-methylphthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

284.07166 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07894 163.0
[M+Na]+ 307.06088 174.9
[M-H]- 283.06438 168.3
[M+NH4]+ 302.10548 178.3
[M+K]+ 323.03482 167.7
[M+H-H2O]+ 267.06892 154.1
[M+HCOO]- 329.06986 179.4
[M+CH3COO]- 343.08551 175.3
[M+Na-2H]- 305.04633 169.6
[M]+ 284.07111 166.8
[M]- 284.07221 166.8
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

No patent data available for this compound.