CID 3090834

Benzenemethanamine, n-(2,4,6-trinitrophenyl)-

Structural Information

Molecular Formula
C13H10N4O6
SMILES
C1=CC=C(C=C1)CNC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O6/c18-15(19)10-6-11(16(20)21)13(12(7-10)17(22)23)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKey
LJHFWBALMMCLIK-UHFFFAOYSA-N
Compound name
N-benzyl-2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.06003 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06731 170.6
[M+Na]+ 341.04925 173.1
[M-H]- 317.05275 176.4
[M+NH4]+ 336.09385 180.0
[M+K]+ 357.02319 158.7
[M+H-H2O]+ 301.05729 174.2
[M+HCOO]- 363.05823 195.8
[M+CH3COO]- 377.07388 194.4
[M+Na-2H]- 339.03470 180.0
[M]+ 318.05948 165.0
[M]- 318.06058 165.0
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.