CID 15959124

Chembl208250

Structural Information

Molecular Formula
C20H22N2OS
SMILES
CCCCN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)SC
InChI
InChI=1S/C20H22N2OS/c1-3-4-13-22-20(23)18-8-6-5-7-17(18)19(21-22)14-15-9-11-16(24-2)12-10-15/h5-12H,3-4,13-14H2,1-2H3
InChIKey
QCZMQTAEOZZPJG-UHFFFAOYSA-N
Compound name
2-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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15258 180.2
[M+Na]+ 361.13452 189.8
[M-H]- 337.13802 185.1
[M+NH4]+ 356.17912 193.2
[M+K]+ 377.10846 182.5
[M+H-H2O]+ 321.14256 170.7
[M+HCOO]- 383.14350 195.0
[M+CH3COO]- 397.15915 190.6
[M+Na-2H]- 359.11997 182.5
[M]+ 338.14475 185.4
[M]- 338.14585 185.4
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.