CID 711618

1028-40-6

Structural Information

Molecular Formula

C₁₄H₉ClN₂OS

SMILES

C1=CC=C2C(=C1)C(=O)N(C(=S)N2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H9ClN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)

InChIKey

FSBMFWYJFRHAIW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 288.01242 Da
Monoisotopic Mass: 3.4
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]+	289.01970	158.7
[M+Na]+	311.00164	171.6
[M-H]-	287.00514	163.3
[M+NH4]+	306.04624	174.0
[M+K]+	326.97558	162.9
[M+H-H2O]+	271.00968	151.7
[M+HCOO]-	333.01062	169.7
[M+CH3COO]-	347.02627	170.8
[M+Na-2H]-	308.98709	163.4
[M]+	288.01187	161.7
[M]-	288.01297	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe