CID 15959090

Chembl207058

Structural Information

Molecular Formula
C19H19ClN2O
SMILES
CC(C)(C)N1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H19ClN2O/c1-19(2,3)22-18(23)16-7-5-4-6-15(16)17(21-22)12-13-8-10-14(20)11-9-13/h4-11H,12H2,1-3H3
InChIKey
YJWIGZVFCPCRCG-UHFFFAOYSA-N
Compound name
2-tert-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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12588 178.5
[M+Na]+ 349.10782 189.4
[M-H]- 325.11132 183.6
[M+NH4]+ 344.15242 192.2
[M+K]+ 365.08176 182.1
[M+H-H2O]+ 309.11586 169.4
[M+HCOO]- 371.11680 192.1
[M+CH3COO]- 385.13245 209.3
[M+Na-2H]- 347.09327 184.1
[M]+ 326.11805 182.7
[M]- 326.11915 182.7
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.