CID 10893355

2,3-dihydro-6-iodo-3-propyl-2-thioxo-4(1h)-quinazolinone

Structural Information

Molecular Formula

C₁₁H₁₁IN₂OS

SMILES

CCCN1C(=O)C2=C(C=CC(=C2)I)NC1=S

InChI

InChI=1S/C11H11IN2OS/c1-2-5-14-10(15)8-6-7(12)3-4-9(8)13-11(14)16/h3-4,6H,2,5H2,1H3,(H,13,16)

InChIKey

DUIXAHCKGRNHJP-UHFFFAOYSA-N

Compound name

6-iodo-3-propyl-2-sulfanylidene-1H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 345.96368 Da
Monoisotopic Mass: 2.8
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]+	346.97096	151.7
[M+Na]+	368.95290	156.2
[M-H]-	344.95640	146.2
[M+NH4]+	363.99750	163.8
[M+K]+	384.92684	156.0
[M+H-H2O]+	328.96094	141.7
[M+HCOO]-	390.96188	162.0
[M+CH3COO]-	404.97753	197.3
[M+Na-2H]-	366.93835	144.2
[M]+	345.96313	151.5
[M]-	345.96423	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe