CID 89793700

1453800-38-8

Structural Information

Molecular Formula

C₈H₉BrN₂O

SMILES

C1CC2=C(C=C(N2)Br)C(=O)NC1

InChI

InChI=1S/C8H9BrN2O/c9-7-4-5-6(11-7)2-1-3-10-8(5)12/h4,11H,1-3H2,(H,10,12)

InChIKey

GVANRQYIVWRRCC-UHFFFAOYSA-N

Compound name

2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 227.98982 Da
Monoisotopic Mass: 1.4
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]+	228.99710	141.1
[M+Na]+	250.97904	141.5
[M+NH4]+	246.02364	144.7
[M+K]+	266.95298	144.6
[M-H]-	226.98254	139.4
[M+Na-2H]-	248.96449	141.8
[M]+	227.98927	139.3
[M]-	227.99037	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe