CID 96706

2-nitro-1h-pyrrole

Structural Information

Molecular Formula

C₄H₄N₂O₂

SMILES

C1=CNC(=C1)[N+](=O)[O-]

InChI

InChI=1S/C4H4N2O2/c7-6(8)4-2-1-3-5-4/h1-3,5H

InChIKey

FTBBGQKRYUTLMP-UHFFFAOYSA-N

Compound name

2-nitro-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 16
References: 8505
Patents: 112.027275 Da
Monoisotopic Mass: 0.9
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]+	113.03455	117.2
[M+Na]+	135.01649	125.1
[M-H]-	111.02000	118.6
[M+NH4]+	130.06110	138.7
[M+K]+	150.99043	120.0
[M+H-H2O]+	95.024535	116.2
[M+HCOO]-	157.02548	142.6
[M+CH3COO]-	171.04113	157.4
[M+Na-2H]-	133.00194	126.4
[M]+	112.02673	113.4
[M]-	112.02782	113.4

Literature stripe

literature stripe

Patent stripe

patents stripe