CID 5275533

Chembl346646

Structural Information

Molecular Formula

C₁₇H₁₁BrFNO₂

SMILES

CC1=C(C=CC2=C1N=C(C=C2C(=O)O)C3=CC=C(C=C3)Br)F

InChI

InChI=1S/C17H11BrFNO2/c1-9-14(19)7-6-12-13(17(21)22)8-15(20-16(9)12)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)

InChIKey

QJUZISYXDUDJQC-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-7-fluoro-8-methylquinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 358.99573 Da
Monoisotopic Mass: 4.5
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]+	360.00301	174.4
[M+Na]+	381.98495	187.1
[M-H]-	357.98845	181.3
[M+NH4]+	377.02955	190.3
[M+K]+	397.95889	174.1
[M+H-H2O]+	341.99299	172.0
[M+HCOO]-	403.99393	190.7
[M+CH3COO]-	418.00958	187.2
[M+Na-2H]-	379.97040	178.7
[M]+	358.99518	192.8
[M]-	358.99628	192.8

Literature stripe

literature stripe

Patent stripe

patents stripe