CID 1925624

355421-01-1

Structural Information

Molecular Formula

C₂₁H₂₀BrNO₂

SMILES

CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)OCC(C)C

InChI

InChI=1S/C21H20BrNO2/c1-13(2)12-25-21(24)18-11-19(15-7-9-16(22)10-8-15)23-20-14(3)5-4-6-17(18)20/h4-11,13H,12H2,1-3H3

InChIKey

TZIXBXIAVRRHPJ-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 397.06775 Da
Monoisotopic Mass: 6.1
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]+	398.075026	188.2
[M+Na]+	420.056968	198.5
[M-H]-	396.060474	196.7
[M+NH4]+	415.101573	203.0
[M+K]+	436.030908	186.4
[M+H-H2O]+	380.065010	185.7
[M+HCOO]-	442.065951	204.6
[M+CH3COO]-	456.081601	219.9
[M+Na-2H]-	418.042416	191.1
[M]+	397.06720142	209.4
[M]-	397.06829858	209.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.