CID 161589208

3-(4-bromo-1h-pyrazol-5-yl)propanoic acid

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

C1=NNC(=C1Br)CCC(=O)O

InChI

InChI=1S/C6H7BrN2O2/c7-4-3-8-9-5(4)1-2-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)

InChIKey

WRXIUPVSQSDJCL-UHFFFAOYSA-N

Compound name

3-(4-bromo-1H-pyrazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 217.96909 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]+	218.97637	143.9
[M+Na]+	240.95831	144.7
[M+NH4]+	236.00291	146.7
[M+K]+	256.93225	147.8
[M-H]-	216.96181	141.0
[M+Na-2H]-	238.94376	144.3
[M]+	217.96854	141.6
[M]-	217.96964	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe