CID 13759

964-79-4

Structural Information

Molecular Formula
C13H11N3O4
SMILES
CC1=CC(=CC=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O4/c1-9-3-2-4-10(7-9)14-12-6-5-11(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3
InChIKey
PKFVVWUEBWQRKF-UHFFFAOYSA-N
Compound name
N-(3-methylphenyl)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.07495 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08223 162.0
[M+Na]+ 296.06417 176.6
[M+NH4]+ 291.10877 169.6
[M+K]+ 312.03811 174.8
[M-H]- 272.06767 169.2
[M+Na-2H]- 294.04962 169.9
[M]+ 273.07440 165.9
[M]- 273.07550 165.9
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.