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

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	180.2
[M+Na]+	361.134518	189.8
[M-H]-	337.138024	185.1
[M+NH4]+	356.179123	193.2
[M+K]+	377.108458	182.5
[M+H-H2O]+	321.142560	170.7
[M+HCOO]-	383.143501	195.0
[M+CH3COO]-	397.159151	190.6
[M+Na-2H]-	359.119966	182.5
[M]+	338.14475142	185.4
[M]-	338.14584858	185.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.