CID 63213

17730-53-9

Structural Information

Molecular Formula

C₁₀H₁₀N₂OS

SMILES

CN1C2=CC=CC=C2C(=O)N(C1=S)C

InChI

InChI=1S/C10H10N2OS/c1-11-8-6-4-3-5-7(8)9(13)12(2)10(11)14/h3-6H,1-2H3

InChIKey

GIZBHMKUYIKTCC-UHFFFAOYSA-N

Compound name

1,3-dimethyl-2-sulfanylidenequinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 206.05139 Da
Monoisotopic Mass: 1.4
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]+	207.058666	139.4
[M+Na]+	229.040608	152.4
[M-H]-	205.044114	142.7
[M+NH4]+	224.085213	158.5
[M+K]+	245.014548	147.5
[M+H-H2O]+	189.048650	133.0
[M+HCOO]-	251.049591	156.3
[M+CH3COO]-	265.065241	153.4
[M+Na-2H]-	227.026056	144.3
[M]+	206.05084142	143.4
[M]-	206.05193858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe