CID 166076551

4-bromo-2-(difluoromethyl)-2h-indazole

Structural Information

Molecular Formula

C₈H₅BrF₂N₂

SMILES

C1=CC2=NN(C=C2C(=C1)Br)C(F)F

InChI

InChI=1S/C8H5BrF2N2/c9-6-2-1-3-7-5(6)4-13(12-7)8(10)11/h1-4,8H

InChIKey

GKRZGXREVFOUPG-UHFFFAOYSA-N

Compound name

4-bromo-2-(difluoromethyl)indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 245.96042 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]+	246.967696	142.0
[M+Na]+	268.949638	157.0
[M-H]-	244.953144	145.3
[M+NH4]+	263.994243	163.8
[M+K]+	284.923578	145.5
[M+H-H2O]+	228.957680	140.3
[M+HCOO]-	290.958621	161.2
[M+CH3COO]-	304.974271	157.4
[M+Na-2H]-	266.935086	149.3
[M]+	245.95987142	160.3
[M]-	245.96096858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe