CID 84694122

1780355-27-2

Structural Information

Molecular Formula

C₇H₇BrN₂O₂

SMILES

C1C(CN2C1=NC=C2Br)C(=O)O

InChI

InChI=1S/C7H7BrN2O2/c8-5-2-9-6-1-4(7(11)12)3-10(5)6/h2,4H,1,3H2,(H,11,12)

InChIKey

YJDRWZMYCKQQLM-UHFFFAOYSA-N

Compound name

3-bromo-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.96909 Da
Monoisotopic Mass: 0.6
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]+	230.976366	143.3
[M+Na]+	252.958308	156.2
[M-H]-	228.961814	147.5
[M+NH4]+	248.002913	166.3
[M+K]+	268.932248	146.2
[M+H-H2O]+	212.966350	143.6
[M+HCOO]-	274.967291	161.9
[M+CH3COO]-	288.982941	183.1
[M+Na-2H]-	250.943756	147.5
[M]+	229.96854142	161.4
[M]-	229.96963858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.