CID 17040019

948290-16-2

Structural Information

Molecular Formula

C₁₃H₁₂BrNO₂

SMILES

CCOC(=O)C1=C(N=C2C=C(C=CC2=C1)Br)C

InChI

InChI=1S/C13H12BrNO2/c1-3-17-13(16)11-6-9-4-5-10(14)7-12(9)15-8(11)2/h4-7H,3H2,1-2H3

InChIKey

PYRVSBADHBVVGL-UHFFFAOYSA-N

Compound name

ethyl 7-bromo-2-methylquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 293.00513 Da
Monoisotopic Mass: 3.5
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]+	294.01241	156.1
[M+Na]+	315.99435	168.6
[M-H]-	291.99785	162.3
[M+NH4]+	311.03895	175.5
[M+K]+	331.96829	157.5
[M+H-H2O]+	276.00239	155.4
[M+HCOO]-	338.00333	175.1
[M+CH3COO]-	352.01898	199.6
[M+Na-2H]-	313.97980	163.0
[M]+	293.00458	177.7
[M]-	293.00568	177.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe