CID 131527456

Methyl 1-bromoindolizine-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

COC(=O)C1=CN2C=CC=CC2=C1Br

InChI

InChI=1S/C10H8BrNO2/c1-14-10(13)7-6-12-5-3-2-4-8(12)9(7)11/h2-6H,1H3

InChIKey

BDNLVWNVJHZHAH-UHFFFAOYSA-N

Compound name

methyl 1-bromoindolizine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.97385 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]+	253.981126	145.6
[M+Na]+	275.963068	159.7
[M-H]-	251.966574	152.5
[M+NH4]+	271.007673	168.3
[M+K]+	291.937008	149.2
[M+H-H2O]+	235.971110	145.8
[M+HCOO]-	297.972051	167.8
[M+CH3COO]-	311.987701	189.8
[M+Na-2H]-	273.948516	153.1
[M]+	252.97330142	168.0
[M]-	252.97439858	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.