CID 53395670

1286734-76-6

Structural Information

Molecular Formula

C₁₂H₁₂BrFN₂O

SMILES

C1CCOC(C1)N2C3=CC(=C(C=C3C=N2)F)Br

InChI

InChI=1S/C12H12BrFN2O/c13-9-6-11-8(5-10(9)14)7-15-16(11)12-3-1-2-4-17-12/h5-7,12H,1-4H2

InChIKey

AALBWOZBUDEMEV-UHFFFAOYSA-N

Compound name

6-bromo-5-fluoro-1-(oxan-2-yl)indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 298.0117 Da
Monoisotopic Mass: 3.1
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]+	299.01898	159.9
[M+Na]+	321.00092	172.4
[M-H]-	297.00442	167.0
[M+NH4]+	316.04552	178.0
[M+K]+	336.97486	161.8
[M+H-H2O]+	281.00896	158.0
[M+HCOO]-	343.00990	176.2
[M+CH3COO]-	357.02555	173.7
[M+Na-2H]-	318.98637	165.6
[M]+	298.01115	177.0
[M]-	298.01225	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe