CID 3719952

39771-12-5

Structural Information

Molecular Formula
C11H7N5O6
SMILES
C1=CC(=CN=C1)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H7N5O6/c17-14(18)8-4-9(15(19)20)11(10(5-8)16(21)22)13-7-2-1-3-12-6-7/h1-6,13H
InChIKey
NNFCFDYRIJDRTR-UHFFFAOYSA-N
Compound name
N-(2,4,6-trinitrophenyl)pyridin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

305.03964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.046916 163.8
[M+Na]+ 328.028858 166.9
[M-H]- 304.032364 169.0
[M+NH4]+ 323.073463 172.5
[M+K]+ 344.002798 152.8
[M+H-H2O]+ 288.036900 167.0
[M+HCOO]- 350.037841 188.6
[M+CH3COO]- 364.053491 191.3
[M+Na-2H]- 326.014306 175.2
[M]+ 305.03909142 157.8
[M]- 305.04018858 157.8
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

No patent data available for this compound.