CID 126993172

5-bromo-3-methoxy-1-methyl-1h-pyrazole

Structural Information

Molecular Formula

C₅H₇BrN₂O

SMILES

CN1C(=CC(=N1)OC)Br

InChI

InChI=1S/C5H7BrN2O/c1-8-4(6)3-5(7-8)9-2/h3H,1-2H3

InChIKey

OWRBGKHPDUYOPK-UHFFFAOYSA-N

Compound name

5-bromo-3-methoxy-1-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 189.97418 Da
Monoisotopic Mass: 1.6
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]+	190.981456	128.6
[M+Na]+	212.963398	142.8
[M-H]-	188.966904	133.2
[M+NH4]+	208.008003	151.6
[M+K]+	228.937338	133.4
[M+H-H2O]+	172.971440	128.5
[M+HCOO]-	234.972381	150.5
[M+CH3COO]-	248.988031	179.8
[M+Na-2H]-	210.948846	136.3
[M]+	189.97363142	149.4
[M]-	189.97472858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.