CID 25225

3-iodo-5-nitroaniline

Structural Information

Molecular Formula

C₆H₅IN₂O₂

SMILES

C1=C(C=C(C=C1[N+](=O)[O-])I)N

InChI

InChI=1S/C6H5IN2O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,8H2

InChIKey

BKYNSFHBQVINES-UHFFFAOYSA-N

Compound name

3-iodo-5-nitroaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 29
Patents: 263.93958 Da
Monoisotopic Mass: 1.7
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]+	264.94686	145.5
[M+Na]+	286.92880	146.5
[M-H]-	262.93230	142.4
[M+NH4]+	281.97340	160.3
[M+K]+	302.90274	146.8
[M+H-H2O]+	246.93684	140.4
[M+HCOO]-	308.93778	166.7
[M+CH3COO]-	322.95343	181.6
[M+Na-2H]-	284.91425	140.4
[M]+	263.93903	139.7
[M]-	263.94013	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe