CID 16640640

2-(4-bromo-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

CC(C(=O)O)N1C=C(C=N1)Br

InChI

InChI=1S/C6H7BrN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)

InChIKey

QJDBHMKKZWMMJU-UHFFFAOYSA-N

Compound name

2-(4-bromopyrazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 217.96909 Da
Monoisotopic Mass: 1.0
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]+	218.97637	141.4
[M+Na]+	240.95831	142.4
[M+NH4]+	236.00291	144.4
[M+K]+	256.93225	146.1
[M-H]-	216.96181	138.8
[M+Na-2H]-	238.94376	142.2
[M]+	217.96854	139.3
[M]-	217.96964	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe