CID 19576908

1-(4-bromo-1h-pyrazol-1-yl)propan-2-one

Structural Information

Molecular Formula

C₆H₇BrN₂O

SMILES

CC(=O)CN1C=C(C=N1)Br

InChI

InChI=1S/C6H7BrN2O/c1-5(10)3-9-4-6(7)2-8-9/h2,4H,3H2,1H3

InChIKey

OMJZQGSHLIJGAR-UHFFFAOYSA-N

Compound name

1-(4-bromopyrazol-1-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 201.97418 Da
Monoisotopic Mass: 0.8
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	133.0
[M+Na]+	224.963398	145.9
[M-H]-	200.966904	137.2
[M+NH4]+	220.008003	155.1
[M+K]+	240.937338	136.1
[M+H-H2O]+	184.971440	132.5
[M+HCOO]-	246.972381	153.8
[M+CH3COO]-	260.988031	181.5
[M+Na-2H]-	222.948846	139.7
[M]+	201.97363142	152.6
[M]-	201.97472858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe