CID 91353189

5-bromo-3-ethoxy-1h-pyrazole

Structural Information

Molecular Formula

C₅H₇BrN₂O

SMILES

CCOC1=NNC(=C1)Br

InChI

InChI=1S/C5H7BrN2O/c1-2-9-5-3-4(6)7-8-5/h3H,2H2,1H3,(H,7,8)

InChIKey

ZAZSNSBUOSORRZ-UHFFFAOYSA-N

Compound name

5-bromo-3-ethoxy-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 189.97418 Da
Monoisotopic Mass: 1.9
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	130.2
[M+Na]+	212.963398	143.1
[M-H]-	188.966904	133.2
[M+NH4]+	208.008003	152.2
[M+K]+	228.937338	132.8
[M+H-H2O]+	172.971440	130.0
[M+HCOO]-	234.972381	150.7
[M+CH3COO]-	248.988031	176.3
[M+Na-2H]-	210.948846	138.0
[M]+	189.97363142	148.9
[M]-	189.97472858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe