CID 4427822

2,4-dinitro-3'-methoxydiphenylamine

Structural Information

Molecular Formula
C13H11N3O5
SMILES
COC1=CC=CC(=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O5/c1-21-11-4-2-3-9(7-11)14-12-6-5-10(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3
InChIKey
WQUJWAFXGOBBCX-UHFFFAOYSA-N
Compound name
N-(3-methoxyphenyl)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.0699 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.077176 162.0
[M+Na]+ 312.059118 166.8
[M-H]- 288.062624 168.7
[M+NH4]+ 307.103723 174.5
[M+K]+ 328.033058 156.3
[M+H-H2O]+ 272.067160 162.4
[M+HCOO]- 334.068101 188.6
[M+CH3COO]- 348.083751 193.1
[M+Na-2H]- 310.044566 170.9
[M]+ 289.06935142 159.6
[M]- 289.07044858 159.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.