CID 165794169

6-bromo-1-(difluoromethoxy)isoquinoline

Structural Information

Molecular Formula

C₁₀H₆BrF₂NO

SMILES

C1=CC2=C(C=CN=C2OC(F)F)C=C1Br

InChI

InChI=1S/C10H6BrF2NO/c11-7-1-2-8-6(5-7)3-4-14-9(8)15-10(12)13/h1-5,10H

InChIKey

CBNDUMMBERNART-UHFFFAOYSA-N

Compound name

6-bromo-1-(difluoromethoxy)isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.96008 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]+	273.967356	149.3
[M+Na]+	295.949298	162.1
[M-H]-	271.952804	153.0
[M+NH4]+	290.993903	169.1
[M+K]+	311.923238	150.6
[M+H-H2O]+	255.957340	147.3
[M+HCOO]-	317.958281	166.9
[M+CH3COO]-	331.973931	194.6
[M+Na-2H]-	293.934746	157.0
[M]+	272.95953142	166.8
[M]-	272.96062858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.