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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	339.152576	182.2
[M+Na]+	361.134518	192.3
[M-H]-	337.138024	187.6
[M+NH4]+	356.179123	195.4
[M+K]+	377.108458	185.5
[M+H-H2O]+	321.142560	173.3
[M+HCOO]-	383.143501	195.5
[M+CH3COO]-	397.159151	212.2
[M+Na-2H]-	359.119966	185.4
[M]+	338.14475142	187.0
[M]-	338.14584858	187.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.