CID 15270860

4-bromo-1-nitro-isoquinoline

Structural Information

Molecular Formula

C₉H₅BrN₂O₂

SMILES

C1=CC=C2C(=C1)C(=CN=C2[N+](=O)[O-])Br

InChI

InChI=1S/C9H5BrN2O2/c10-8-5-11-9(12(13)14)7-4-2-1-3-6(7)8/h1-5H

InChIKey

MEQNRTAXJQOUSP-UHFFFAOYSA-N

Compound name

4-bromo-1-nitroisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.95345 Da
Monoisotopic Mass: 3.0
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]+	252.960726	143.4
[M+Na]+	274.942668	155.3
[M-H]-	250.946174	149.8
[M+NH4]+	269.987273	163.2
[M+K]+	290.916608	140.6
[M+H-H2O]+	234.950710	147.0
[M+HCOO]-	296.951651	165.1
[M+CH3COO]-	310.967301	185.5
[M+Na-2H]-	272.928116	155.0
[M]+	251.95290142	161.6
[M]-	251.95399858	161.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.