CID 73977871

4-bromo-1-(oxetan-3-yl)-1h-pyrazole

Structural Information

Molecular Formula

C₆H₇BrN₂O

SMILES

C1C(CO1)N2C=C(C=N2)Br

InChI

InChI=1S/C6H7BrN2O/c7-5-1-8-9(2-5)6-3-10-4-6/h1-2,6H,3-4H2

InChIKey

JQMOXXCOWYOPHE-UHFFFAOYSA-N

Compound name

4-bromo-1-(oxetan-3-yl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 201.97418 Da
Monoisotopic Mass: 0.5
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]+	202.981456	121.0
[M+Na]+	224.963398	132.1
[M-H]-	200.966904	128.4
[M+NH4]+	220.008003	135.8
[M+K]+	240.937338	126.9
[M+H-H2O]+	184.971440	116.3
[M+HCOO]-	246.972381	140.5
[M+CH3COO]-	260.988031	183.1
[M+Na-2H]-	222.948846	129.9
[M]+	201.97363142	147.4
[M]-	201.97472858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe