CID 4425394

Methyl 2-acetamido-5-iodobenzoate

Structural Information

Molecular Formula

C₁₀H₁₀INO₃

SMILES

CC(=O)NC1=C(C=C(C=C1)I)C(=O)OC

InChI

InChI=1S/C10H10INO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)

InChIKey

WLIZSZRKESGYRJ-UHFFFAOYSA-N

Compound name

methyl 2-acetamido-5-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 318.97055 Da
Monoisotopic Mass: 2.3
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]+	319.97783	157.3
[M+Na]+	341.95977	157.8
[M-H]-	317.96327	154.3
[M+NH4]+	337.00437	171.0
[M+K]+	357.93371	162.5
[M+H-H2O]+	301.96781	147.4
[M+HCOO]-	363.96875	176.0
[M+CH3COO]-	377.98440	197.2
[M+Na-2H]-	339.94522	148.4
[M]+	318.97000	156.3
[M]-	318.97110	156.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.