CID 4171414

Methyl 4-amino-3,5-diiodobenzoate

Structural Information

Molecular Formula

C₈H₇I₂NO₂

SMILES

COC(=O)C1=CC(=C(C(=C1)I)N)I

InChI

InChI=1S/C8H7I2NO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3

InChIKey

WIVDOGOGDWWOFF-UHFFFAOYSA-N

Compound name

methyl 4-amino-3,5-diiodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 402.85663 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]+	403.86391	159.4
[M+Na]+	425.84585	155.0
[M+NH4]+	420.89045	157.8
[M+K]+	441.81979	156.9
[M-H]-	401.84935	149.1
[M+Na-2H]-	423.83130	142.9
[M]+	402.85608	153.7
[M]-	402.85718	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe