CID 23247855

4-bromo-1-(2-methoxyethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₆H₉BrN₂O

SMILES

COCCN1C=C(C=N1)Br

InChI

InChI=1S/C6H9BrN2O/c1-10-3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3

InChIKey

SJIMZWZHTDHXRI-UHFFFAOYSA-N

Compound name

4-bromo-1-(2-methoxyethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 203.98982 Da
Monoisotopic Mass: 0.7
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]+	204.997096	133.7
[M+Na]+	226.979038	146.6
[M-H]-	202.982544	137.8
[M+NH4]+	222.023643	155.9
[M+K]+	242.952978	137.0
[M+H-H2O]+	186.987080	133.1
[M+HCOO]-	248.988021	155.3
[M+CH3COO]-	263.003671	181.6
[M+Na-2H]-	224.964486	141.5
[M]+	203.98927142	154.6
[M]-	203.99036858	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe