CID 16774010

6-bromo-2-[(1e)-2-(4-ethylphenyl)ethenyl]quinoline-4-carboxylic acid

Structural Information

Molecular Formula

C₂₀H₁₆BrNO₂

SMILES

CCC1=CC=C(C=C1)/C=C/C2=CC(=C3C=C(C=CC3=N2)Br)C(=O)O

InChI

InChI=1S/C20H16BrNO2/c1-2-13-3-5-14(6-4-13)7-9-16-12-18(20(23)24)17-11-15(21)8-10-19(17)22-16/h3-12H,2H2,1H3,(H,23,24)/b9-7+

InChIKey

XINMJXBWMGGONL-VQHVLOKHSA-N

Compound name

6-bromo-2-[(E)-2-(4-ethylphenyl)ethenyl]quinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 381.03644 Da
Monoisotopic Mass: 5.5
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]+	382.043716	182.7
[M+Na]+	404.025658	193.6
[M-H]-	380.029164	190.0
[M+NH4]+	399.070263	197.4
[M+K]+	419.999598	179.8
[M+H-H2O]+	364.033700	180.6
[M+HCOO]-	426.034641	199.2
[M+CH3COO]-	440.050291	213.4
[M+Na-2H]-	402.011106	186.8
[M]+	381.03589142	201.9
[M]-	381.03698858	201.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.