CID 119089419

4-bromo-2-nitro-1h-pyrrole

Structural Information

Molecular Formula

C₄H₃BrN₂O₂

SMILES

C1=C(NC=C1Br)[N+](=O)[O-]

InChI

InChI=1S/C4H3BrN2O2/c5-3-1-4(6-2-3)7(8)9/h1-2,6H

InChIKey

QRDPPSULJJCBEX-UHFFFAOYSA-N

Compound name

4-bromo-2-nitro-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 189.93779 Da
Monoisotopic Mass: 1.6
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]+	190.94507	131.0
[M+Na]+	212.92701	143.0
[M-H]-	188.93051	135.5
[M+NH4]+	207.97161	153.3
[M+K]+	228.90095	128.8
[M+H-H2O]+	172.93505	135.3
[M+HCOO]-	234.93599	153.8
[M+CH3COO]-	248.95164	170.0
[M+Na-2H]-	210.91246	140.2
[M]+	189.93724	146.9
[M]-	189.93834	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.