CID 22116532

In-mm986

Structural Information

Molecular Formula

C₁₁H₁₁IN₂O₂

SMILES

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

InChI

InChI=1S/C11H11IN2O2/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

JBMGEIBGOVWTLH-UHFFFAOYSA-N

Compound name

6-iodo-3-propyl-1H-quinazoline-2,4-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 4
Patents: 329.98654 Da
Monoisotopic Mass: 2.2
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]+	330.99382	149.7
[M+Na]+	352.97576	153.9
[M-H]-	328.97926	144.1
[M+NH4]+	348.02036	161.7
[M+K]+	368.94970	155.1
[M+H-H2O]+	312.98380	139.1
[M+HCOO]-	374.98474	164.9
[M+CH3COO]-	389.00039	195.8
[M+Na-2H]-	350.96121	144.8
[M]+	329.98599	148.7
[M]-	329.98709	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe