CID 256356

2,4-dinitro-4'-methyldiphenylamine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
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

patents stripe