CID 746083

337915-60-3

Structural Information

Molecular Formula

C₆H₉BrN₂O

SMILES

CCOC1=NNC(=C1Br)C

InChI

InChI=1S/C6H9BrN2O/c1-3-10-6-5(7)4(2)8-9-6/h3H2,1-2H3,(H,8,9)

InChIKey

JGEFVMSUMVPALJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 203.98982 Da
Monoisotopic Mass: 2.0
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	134.4
[M+Na]+	226.979038	147.7
[M-H]-	202.982544	137.6
[M+NH4]+	222.023643	156.2
[M+K]+	242.952978	137.1
[M+H-H2O]+	186.987080	134.2
[M+HCOO]-	248.988021	154.6
[M+CH3COO]-	263.003671	180.1
[M+Na-2H]-	224.964486	141.1
[M]+	203.98927142	153.8
[M]-	203.99036858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe