CID 66509432

1354704-49-6

Structural Information

Molecular Formula

C₅H₅BrN₂O₂

SMILES

C1=CN(N=C1Br)CC(=O)O

InChI

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

InChIKey

GZXQMIQTZFEXFO-UHFFFAOYSA-N

Compound name

2-(3-bromopyrazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 203.95345 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]+	204.960726	132.0
[M+Na]+	226.942668	144.6
[M-H]-	202.946174	135.0
[M+NH4]+	221.987273	153.2
[M+K]+	242.916608	134.6
[M+H-H2O]+	186.950710	131.6
[M+HCOO]-	248.951651	151.9
[M+CH3COO]-	262.967301	178.1
[M+Na-2H]-	224.928116	138.6
[M]+	203.95290142	150.7
[M]-	203.95399858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe