CID 2725833

Oprea1_104541

Structural Information

Molecular Formula

C₁₄H₁₁N₃OS

SMILES

CC1=CC2=C(C=C1)NC(=S)N(C2=O)C3=CN=CC=C3

InChI

InChI=1S/C14H11N3OS/c1-9-4-5-12-11(7-9)13(18)17(14(19)16-12)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,19)

InChIKey

XCOGKYCJJGUNMN-UHFFFAOYSA-N

Compound name

6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 269.0623 Da
Monoisotopic Mass: 2.1
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]+	270.069576	158.7
[M+Na]+	292.051518	171.1
[M-H]-	268.055024	162.1
[M+NH4]+	287.096123	172.5
[M+K]+	308.025458	163.2
[M+H-H2O]+	252.059560	150.3
[M+HCOO]-	314.060501	172.9
[M+CH3COO]-	328.076151	170.4
[M+Na-2H]-	290.036966	163.7
[M]+	269.06175142	160.1
[M]-	269.06284858	160.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.