CID 135742308

183322-50-1

Structural Information

Molecular Formula

C₉H₈N₂O₃S

SMILES

CS(=O)(=O)C1=CC2=C(C=C1)N=CNC2=O

InChI

InChI=1S/C9H8N2O3S/c1-15(13,14)6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5H,1H3,(H,10,11,12)

InChIKey

NMNMIARUPWAQPX-UHFFFAOYSA-N

Compound name

6-methylsulfonyl-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 224.02556 Da
Monoisotopic Mass: -0.1
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]+	225.032836	144.2
[M+Na]+	247.014778	155.6
[M-H]-	223.018284	145.7
[M+NH4]+	242.059383	161.0
[M+K]+	262.988718	151.0
[M+H-H2O]+	207.022820	138.1
[M+HCOO]-	269.023761	159.0
[M+CH3COO]-	283.039411	181.9
[M+Na-2H]-	245.000226	151.6
[M]+	224.02501142	146.8
[M]-	224.02610858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe