CID 3489589

4'-iodo-2,4,6-trinitrodiphenylamine

Structural Information

Molecular Formula

C₁₂H₇IN₄O₆

SMILES

C1=CC(=CC=C1NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])I

InChI

InChI=1S/C12H7IN4O6/c13-7-1-3-8(4-2-7)14-12-10(16(20)21)5-9(15(18)19)6-11(12)17(22)23/h1-6,14H

InChIKey

YWYPPOIUFVFEQK-UHFFFAOYSA-N

Compound name

N-(4-iodophenyl)-2,4,6-trinitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 429.94104 Da
Monoisotopic Mass: 4.2
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]+	430.94832	196.4
[M+Na]+	452.93026	193.3
[M-H]-	428.93376	195.9
[M+NH4]+	447.97486	201.5
[M+K]+	468.90420	184.6
[M+H-H2O]+	412.93830	195.8
[M+HCOO]-	474.93924	216.0
[M+CH3COO]-	488.95489	202.6
[M+Na-2H]-	450.91571	192.9
[M]+	429.94049	188.3
[M]-	429.94159	188.3

Literature stripe

literature stripe

Patent stripe

patents stripe