CID 801286

333785-55-0

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₂S

SMILES

C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3

InChI

InChI=1S/C13H10N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,14,18)

InChIKey

DZUDSAYOEVFSAS-UHFFFAOYSA-N

Compound name

3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 258.0463 Da
Monoisotopic Mass: 1.8
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]+	259.05358	153.4
[M+Na]+	281.03552	166.7
[M-H]-	257.03902	159.6
[M+NH4]+	276.08012	169.8
[M+K]+	297.00946	161.2
[M+H-H2O]+	241.04356	146.8
[M+HCOO]-	303.04450	171.3
[M+CH3COO]-	317.06015	167.0
[M+Na-2H]-	279.02097	158.2
[M]+	258.04575	158.1
[M]-	258.04685	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe