CID 998076

351329-63-0

Structural Information

Molecular Formula

C₁₉H₁₆BrNO₅

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)O

InChI

InChI=1S/C19H16BrNO5/c1-24-16-6-10(7-17(25-2)18(16)26-3)15-9-13(19(22)23)12-8-11(20)4-5-14(12)21-15/h4-9H,1-3H3,(H,22,23)

InChIKey

LDZWGFSPNFMECV-UHFFFAOYSA-N

Compound name

6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 417.02118 Da
Monoisotopic Mass: 4.0
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]+	418.02846	186.4
[M+Na]+	440.01040	198.0
[M-H]-	416.01390	194.4
[M+NH4]+	435.05500	199.8
[M+K]+	455.98434	187.4
[M+H-H2O]+	400.01844	183.7
[M+HCOO]-	462.01938	203.2
[M+CH3COO]-	476.03503	220.4
[M+Na-2H]-	437.99585	189.9
[M]+	417.02063	210.6
[M]-	417.02173	210.6

Literature stripe

literature stripe

Patent stripe

patents stripe