CID 261542

21626-41-5

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: 16
Patents: 229.08513 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	230.09241	147.8
[M+Na]+	252.07435	162.6
[M+NH4]+	247.11895	156.2
[M+K]+	268.04829	157.7
[M-H]-	228.07785	153.9
[M+Na-2H]-	250.05980	157.9
[M]+	229.08458	151.5
[M]-	229.08568	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe