CID 15959126

Chembl208068

Structural Information

Molecular Formula
C20H22N2OS
SMILES
CC(C)(C)N1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)SC
InChI
InChI=1S/C20H22N2OS/c1-20(2,3)22-19(23)17-8-6-5-7-16(17)18(21-22)13-14-9-11-15(24-4)12-10-14/h5-12H,13H2,1-4H3
InChIKey
ZIWXBECYJZEIKT-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-[(4-methylsulfanylphenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

338.1453 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15258 182.2
[M+Na]+ 361.13452 192.3
[M-H]- 337.13802 187.6
[M+NH4]+ 356.17912 195.4
[M+K]+ 377.10846 185.5
[M+H-H2O]+ 321.14256 173.3
[M+HCOO]- 383.14350 195.5
[M+CH3COO]- 397.15915 212.2
[M+Na-2H]- 359.11997 185.4
[M]+ 338.14475 187.0
[M]- 338.14585 187.0
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.