CID 657947

3-allyl-2-mercapto-3h-quinazolin-4-one

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS

SMILES

C=CCN1C(=O)C2=CC=CC=C2NC1=S

InChI

InChI=1S/C11H10N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h2-6H,1,7H2,(H,12,15)

InChIKey

SJUBWTIKDYWHEB-UHFFFAOYSA-N

Compound name

3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 5
Patents: 218.05139 Da
Monoisotopic Mass: 1.9
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]+	219.05867	146.2
[M+Na]+	241.04061	161.0
[M+NH4]+	236.08521	154.3
[M+K]+	257.01455	151.3
[M-H]-	217.04411	147.6
[M+Na-2H]-	239.02606	152.1
[M]+	218.05084	149.1
[M]-	218.05194	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe