CID 261542

2-benzylamino-5-nitropyridine

Structural Information

Molecular Formula
C12H11N3O2
SMILES
C1=CC=C(C=C1)CNC2=NC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O2/c16-15(17)11-6-7-12(14-9-11)13-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,13,14)
InChIKey
DPOYSZDFYVXWFW-UHFFFAOYSA-N
Compound name
N-benzyl-5-nitropyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

34
Patents

229.08513 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.092406 147.2
[M+Na]+ 252.074348 153.0
[M-H]- 228.077854 152.5
[M+NH4]+ 247.118953 162.2
[M+K]+ 268.048288 145.6
[M+H-H2O]+ 212.082390 143.1
[M+HCOO]- 274.083331 173.0
[M+CH3COO]- 288.098981 186.0
[M+Na-2H]- 250.059796 157.2
[M]+ 229.08458142 144.5
[M]- 229.08567858 144.5
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

patents stripe