CID 201057

3-(2-nitro-1-propen-1-yl)pyridine

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

CC(=CC1=CN=CC=C1)[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O2/c1-7(10(11)12)5-8-3-2-4-9-6-8/h2-6H,1H3

InChIKey

RUSUNWVZTBJUHM-UHFFFAOYSA-N

Compound name

3-(2-nitroprop-1-enyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 164.05858 Da
Monoisotopic Mass: 1.5
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]+	165.065856	132.1
[M+Na]+	187.047798	139.0
[M-H]-	163.051304	134.5
[M+NH4]+	182.092403	150.5
[M+K]+	203.021738	133.4
[M+H-H2O]+	147.055840	130.2
[M+HCOO]-	209.056781	156.2
[M+CH3COO]-	223.072431	171.3
[M+Na-2H]-	185.033246	140.6
[M]+	164.05803142	129.6
[M]-	164.05912858	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe