CID 674525

3-(2-hydroxyethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂S

SMILES

C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CCO

InChI

InChI=1S/C10H10N2O2S/c13-6-5-12-9(14)7-3-1-2-4-8(7)11-10(12)15/h1-4,13H,5-6H2,(H,11,15)

InChIKey

IHCXUWLMVZCHML-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 222.0463 Da
Monoisotopic Mass: 0.5
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]+	223.053576	143.9
[M+Na]+	245.035518	155.0
[M-H]-	221.039024	143.9
[M+NH4]+	240.080123	160.4
[M+K]+	261.009458	148.7
[M+H-H2O]+	205.043560	137.7
[M+HCOO]-	267.044501	158.1
[M+CH3COO]-	281.060151	182.0
[M+Na-2H]-	243.020966	148.8
[M]+	222.04575142	145.2
[M]-	222.04684858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe