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 159.0
[M+Na]+ 296.06417 164.0
[M-H]- 272.06767 165.7
[M+NH4]+ 291.10877 172.3
[M+K]+ 312.03811 153.1
[M+H-H2O]+ 256.07221 159.7
[M+HCOO]- 318.07315 185.5
[M+CH3COO]- 332.08880 191.0
[M+Na-2H]- 294.04962 167.6
[M]+ 273.07440 155.4
[M]- 273.07550 155.4
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.