CID 17024755

82231-53-6

Structural Information

Molecular Formula

C₅H₅BrN₂O₂

SMILES

C1=C(C=NN1CC(=O)O)Br

InChI

InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)

InChIKey

WRXIKBHQDRMYJJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 203.95345 Da
Monoisotopic Mass: 0.6
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]+	204.96073	138.5
[M+Na]+	226.94267	139.9
[M+NH4]+	221.98727	141.7
[M+K]+	242.91661	143.1
[M-H]-	202.94617	136.1
[M+Na-2H]-	224.92812	139.7
[M]+	203.95290	136.5
[M]-	203.95400	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe