CID 165820566

2825012-89-1

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

COC(=O)C1=CC(=CC(=C1N)C#C)Br

InChI

InChI=1S/C10H8BrNO2/c1-3-6-4-7(11)5-8(9(6)12)10(13)14-2/h1,4-5H,12H2,2H3

InChIKey

CMIWKGZHJKETPA-UHFFFAOYSA-N

Compound name

methyl 2-amino-5-bromo-3-ethynylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.97385 Da
Monoisotopic Mass: 2.6
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]+	253.981126	145.3
[M+Na]+	275.963068	159.2
[M-H]-	251.966574	148.8
[M+NH4]+	271.007673	163.5
[M+K]+	291.937008	147.2
[M+H-H2O]+	235.971110	138.8
[M+HCOO]-	297.972051	163.5
[M+CH3COO]-	311.987701	200.3
[M+Na-2H]-	273.948516	148.9
[M]+	252.97330142	156.9
[M]-	252.97439858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.