CID 3112687

4'-iodo-2,4-dinitrodiphenylamine

Structural Information

Molecular Formula
C12H8IN3O4
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])I
InChI
InChI=1S/C12H8IN3O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H
InChIKey
MMRKWNKHAWHWMG-UHFFFAOYSA-N
Compound name
N-(4-iodophenyl)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.95596 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.96324 181.5
[M+Na]+ 407.94518 179.7
[M-H]- 383.94868 181.0
[M+NH4]+ 402.98978 189.8
[M+K]+ 423.91912 174.5
[M+H-H2O]+ 367.95322 177.7
[M+HCOO]- 429.95416 202.2
[M+CH3COO]- 443.96981 198.7
[M+Na-2H]- 405.93063 177.2
[M]+ 384.95541 174.8
[M]- 384.95651 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.