CID 866366

422274-45-1

Structural Information

Molecular Formula

C₁₄H₁₁N₃OS

SMILES

C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CC=N3

InChI

InChI=1S/C14H11N3OS/c18-13-11-6-1-2-7-12(11)16-14(19)17(13)9-10-5-3-4-8-15-10/h1-8H,9H2,(H,16,19)

InChIKey

PAAOKGWSUGKWFC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 269.0623 Da
Monoisotopic Mass: 1.7
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]+	270.06958	158.1
[M+Na]+	292.05152	169.7
[M-H]-	268.05502	161.1
[M+NH4]+	287.09612	171.6
[M+K]+	308.02546	161.7
[M+H-H2O]+	252.05956	149.6
[M+HCOO]-	314.06050	172.4
[M+CH3COO]-	328.07615	169.5
[M+Na-2H]-	290.03697	163.9
[M]+	269.06175	159.1
[M]-	269.06285	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe