CID 54057899

3-hydroxy-4-bromopyrazole

Structural Information

Molecular Formula

C₃H₃BrN₂O

SMILES

C1=C(C(=O)NN1)Br

InChI

InChI=1S/C3H3BrN2O/c4-2-1-5-6-3(2)7/h1H,(H2,5,6,7)

InChIKey

LXOIJVJOEKEOQA-UHFFFAOYSA-N

Compound name

4-bromo-1,2-dihydropyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 161.94289 Da
Monoisotopic Mass: 0.6
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]+	162.95017	121.4
[M+Na]+	184.93211	134.9
[M-H]-	160.93561	123.3
[M+NH4]+	179.97671	143.7
[M+K]+	200.90605	123.5
[M+H-H2O]+	144.94015	121.7
[M+HCOO]-	206.94109	141.2
[M+CH3COO]-	220.95674	167.4
[M+Na-2H]-	182.91756	129.7
[M]+	161.94234	137.0
[M]-	161.94344	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe