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 170.5
[M+Na]+ 339.10638 173.8
[M-H]- 315.10988 178.0
[M+NH4]+ 334.15098 182.2
[M+K]+ 355.08032 163.8
[M+H-H2O]+ 299.11442 170.2
[M+HCOO]- 361.11536 197.6
[M+CH3COO]- 375.13101 204.9
[M+Na-2H]- 337.09183 178.0
[M]+ 316.11661 167.8
[M]- 316.11771 167.8
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.