CID 3065103

Benzenemethanamine, 4-(dimethylamino)-3-nitro-n-(4-nitrophenyl)-

Structural Information

Molecular Formula
C15H16N4O4
SMILES
CN(C)C1=C(C=C(C=C1)CNC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H16N4O4/c1-17(2)14-8-3-11(9-15(14)19(22)23)10-16-12-4-6-13(7-5-12)18(20)21/h3-9,16H,10H2,1-2H3
InChIKey
VLDKGZCYXCCUDV-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-nitro-4-[(4-nitroanilino)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.11716 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12444 174.1
[M+Na]+ 339.10638 187.1
[M+NH4]+ 334.15098 181.0
[M+K]+ 355.08032 185.7
[M-H]- 315.10988 181.6
[M+Na-2H]- 337.09183 181.3
[M]+ 316.11661 177.8
[M]- 316.11771 177.8
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.