CID 4427822

N-(3-methoxyphenyl)-2,4-dinitroaniline

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]+ 290.07718 165.0
[M+Na]+ 312.05912 179.0
[M+NH4]+ 307.10372 171.9
[M+K]+ 328.03306 177.7
[M-H]- 288.06262 171.6
[M+Na-2H]- 310.04457 172.4
[M]+ 289.06935 168.6
[M]- 289.07045 168.6
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.