CID 137944270

1841096-87-4

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₃

SMILES

COC1=C2C=C(C=CC2=NC=C1C(=O)OC)Br

InChI

InChI=1S/C12H10BrNO3/c1-16-11-8-5-7(13)3-4-10(8)14-6-9(11)12(15)17-2/h3-6H,1-2H3

InChIKey

BUIXOCMHDRXXSF-UHFFFAOYSA-N

Compound name

methyl 6-bromo-4-methoxyquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 294.9844 Da
Monoisotopic Mass: 2.7
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]+	295.99168	154.0
[M+Na]+	317.97362	166.7
[M-H]-	293.97712	160.3
[M+NH4]+	313.01822	173.2
[M+K]+	333.94756	156.4
[M+H-H2O]+	277.98166	153.2
[M+HCOO]-	339.98260	173.5
[M+CH3COO]-	353.99825	198.7
[M+Na-2H]-	315.95907	161.5
[M]+	294.98385	176.6
[M]-	294.98495	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe