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]+ 306.04692 163.8
[M+Na]+ 328.02886 166.9
[M-H]- 304.03236 169.0
[M+NH4]+ 323.07346 172.5
[M+K]+ 344.00280 152.8
[M+H-H2O]+ 288.03690 167.0
[M+HCOO]- 350.03784 188.6
[M+CH3COO]- 364.05349 191.3
[M+Na-2H]- 326.01431 175.2
[M]+ 305.03909 157.8
[M]- 305.04019 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.