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: 26
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]+	218.976366	137.2
[M+Na]+	240.958308	149.8
[M-H]-	216.961814	139.1
[M+NH4]+	236.002913	157.4
[M+K]+	256.932248	138.6
[M+H-H2O]+	200.966350	137.0
[M+HCOO]-	262.967291	155.3
[M+CH3COO]-	276.982941	179.6
[M+Na-2H]-	238.943756	142.1
[M]+	217.96854142	154.8
[M]-	217.96963858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe