CID 135442234

4(3h)-quinazolinone, 6-chloro-2-(methylthio)-

Structural Information

Molecular Formula

C₉H₇ClN₂OS

SMILES

CSC1=NC2=C(C=C(C=C2)Cl)C(=O)N1

InChI

InChI=1S/C9H7ClN2OS/c1-14-9-11-7-3-2-5(10)4-6(7)8(13)12-9/h2-4H,1H3,(H,11,12,13)

InChIKey

WBHDGAJKTITYKJ-UHFFFAOYSA-N

Compound name

6-chloro-2-methylsulfanyl-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 225.99677 Da
Monoisotopic Mass: 2.3
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]+	227.004046	141.0
[M+Na]+	248.985988	153.4
[M-H]-	224.989494	142.5
[M+NH4]+	244.030593	159.1
[M+K]+	264.959928	147.0
[M+H-H2O]+	208.994030	135.5
[M+HCOO]-	270.994971	152.0
[M+CH3COO]-	285.010621	154.0
[M+Na-2H]-	246.971436	146.4
[M]+	225.99622142	144.9
[M]-	225.99731858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe