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]+ 317.124436 170.5
[M+Na]+ 339.106378 173.8
[M-H]- 315.109884 178.0
[M+NH4]+ 334.150983 182.2
[M+K]+ 355.080318 163.8
[M+H-H2O]+ 299.114420 170.2
[M+HCOO]- 361.115361 197.6
[M+CH3COO]- 375.131011 204.9
[M+Na-2H]- 337.091826 178.0
[M]+ 316.11661142 167.8
[M]- 316.11770858 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.