CID 135442234

33017-87-7

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: 13
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]+	227.00405	144.0
[M+Na]+	248.98599	160.0
[M+NH4]+	244.03059	153.3
[M+K]+	264.95993	150.1
[M-H]-	224.98949	146.1
[M+Na-2H]-	246.97144	150.7
[M]+	225.99622	147.7
[M]-	225.99732	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe