CID 623504

964-75-0

Structural Information

Molecular Formula
C13H11N3O4
SMILES
CC1=CC=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O4/c1-9-4-2-3-5-11(9)14-12-7-6-10(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3
InChIKey
OPGDEODYIMUSCO-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.07495 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.082226 159.0
[M+Na]+ 296.064168 164.0
[M-H]- 272.067674 165.7
[M+NH4]+ 291.108773 172.3
[M+K]+ 312.038108 153.1
[M+H-H2O]+ 256.072210 159.7
[M+HCOO]- 318.073151 185.5
[M+CH3COO]- 332.088801 191.0
[M+Na-2H]- 294.049616 167.6
[M]+ 273.07440142 155.4
[M]- 273.07549858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.