CID 14711366

4-bromo-1,3-dimethyl-1h-pyrazol-5-ol

Structural Information

Molecular Formula

C₅H₇BrN₂O

SMILES

CC1=C(C(=O)N(N1)C)Br

InChI

InChI=1S/C5H7BrN2O/c1-3-4(6)5(9)8(2)7-3/h7H,1-2H3

InChIKey

YLKIBPZYSQAPTH-UHFFFAOYSA-N

Compound name

4-bromo-2,5-dimethyl-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.97418 Da
Monoisotopic Mass: 1.2
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]+	190.981456	128.3
[M+Na]+	212.963398	143.1
[M-H]-	188.966904	131.9
[M+NH4]+	208.008003	150.8
[M+K]+	228.937338	132.1
[M+H-H2O]+	172.971440	128.6
[M+HCOO]-	234.972381	148.9
[M+CH3COO]-	248.988031	177.7
[M+Na-2H]-	210.948846	134.8
[M]+	189.97363142	147.0
[M]-	189.97472858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe