CID 12950791

82967-40-6

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₂

SMILES

COC(=O)C1=C2C=CC=NC2=C(C=C1)CBr

InChI

InChI=1S/C12H10BrNO2/c1-16-12(15)10-5-4-8(7-13)11-9(10)3-2-6-14-11/h2-6H,7H2,1H3

InChIKey

VNXFJEWIZOSRFN-UHFFFAOYSA-N

Compound name

methyl 8-(bromomethyl)quinoline-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 278.9895 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]+	279.99678	151.8
[M+Na]+	301.97872	163.9
[M-H]-	277.98222	157.9
[M+NH4]+	297.02332	171.5
[M+K]+	317.95266	153.0
[M+H-H2O]+	261.98676	151.2
[M+HCOO]-	323.98770	171.2
[M+CH3COO]-	338.00335	195.7
[M+Na-2H]-	299.96417	160.0
[M]+	278.98895	172.8
[M]-	278.99005	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe