CID 4949

Propyliodone

Structural Information

Molecular Formula

C₁₀H₁₁I₂NO₃

SMILES

CCCOC(=O)CN1C=C(C(=O)C(=C1)I)I

InChI

InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3

InChIKey

ROSXARVHJNYYDO-UHFFFAOYSA-N

Compound name

propyl 2-(3,5-diiodo-4-oxopyridin-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 101
References: 1503
Patents: 446.88284 Da
Monoisotopic Mass: 2.4
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]+	447.89012	158.6
[M+Na]+	469.87206	153.0
[M-H]-	445.87556	149.5
[M+NH4]+	464.91666	165.2
[M+K]+	485.84600	162.9
[M+H-H2O]+	429.88010	146.2
[M+HCOO]-	491.88104	169.5
[M+CH3COO]-	505.89669	211.5
[M+Na-2H]-	467.85751	144.7
[M]+	446.88229	157.2
[M]-	446.88339	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe