CID 606054

4-bromo-1-ethyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

CCN1C(=C(C=N1)Br)C(=O)O

InChI

InChI=1S/C6H7BrN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)

InChIKey

QBZXHFRMFOYDSR-UHFFFAOYSA-N

Compound name

4-bromo-2-ethylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 217.96909 Da
Monoisotopic Mass: 1.1
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]+	218.97637	142.5
[M+Na]+	240.95831	144.1
[M+NH4]+	236.00291	145.6
[M+K]+	256.93225	147.2
[M-H]-	216.96181	140.2
[M+Na-2H]-	238.94376	143.3
[M]+	217.96854	140.6
[M]-	217.96964	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe