CID 61795672

4-bromo-3-ethyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

CCC1=C(C(=NN1)C(=O)O)Br

InChI

InChI=1S/C6H7BrN2O2/c1-2-3-4(7)5(6(10)11)9-8-3/h2H2,1H3,(H,8,9)(H,10,11)

InChIKey

PIUROJWXCZWEPW-UHFFFAOYSA-N

Compound name

4-bromo-5-ethyl-1H-pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 217.96909 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]+	218.97637	143.6
[M+Na]+	240.95831	144.7
[M+NH4]+	236.00291	146.3
[M+K]+	256.93225	148.0
[M-H]-	216.96181	140.7
[M+Na-2H]-	238.94376	143.7
[M]+	217.96854	141.3
[M]-	217.96964	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe