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]+ 290.07718 162.0
[M+Na]+ 312.05912 166.8
[M-H]- 288.06262 168.7
[M+NH4]+ 307.10372 174.5
[M+K]+ 328.03306 156.3
[M+H-H2O]+ 272.06716 162.4
[M+HCOO]- 334.06810 188.6
[M+CH3COO]- 348.08375 193.1
[M+Na-2H]- 310.04457 170.9
[M]+ 289.06935 159.6
[M]- 289.07045 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.