CID 15959122

Chembl206929

Structural Information

Molecular Formula
C19H19ClN2O
SMILES
CCCCN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H19ClN2O/c1-2-3-12-22-19(23)17-7-5-4-6-16(17)18(21-22)13-14-8-10-15(20)11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKey
SYNDWPNJGQHHOC-UHFFFAOYSA-N
Compound name
2-butyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.1186 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12588 176.9
[M+Na]+ 349.10782 187.4
[M-H]- 325.11132 181.6
[M+NH4]+ 344.15242 190.5
[M+K]+ 365.08176 179.5
[M+H-H2O]+ 309.11586 167.2
[M+HCOO]- 371.11680 192.2
[M+CH3COO]- 385.13245 187.8
[M+Na-2H]- 347.09327 181.8
[M]+ 326.11805 181.7
[M]- 326.11915 181.7
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.