CID 84020831

1545583-99-0

Structural Information

Molecular Formula

C₆H₅N₃O₂

SMILES

C1=C(C=NN1CC(=O)O)C#N

InChI

InChI=1S/C6H5N3O2/c7-1-5-2-8-9(3-5)4-6(10)11/h2-3H,4H2,(H,10,11)

InChIKey

TYWNVQLIGQBNKO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 151.03818 Da
Monoisotopic Mass: -0.4
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]+	152.04546	127.6
[M+Na]+	174.02740	137.7
[M-H]-	150.03090	127.0
[M+NH4]+	169.07200	144.8
[M+K]+	190.00134	136.2
[M+H-H2O]+	134.03544	113.8
[M+HCOO]-	196.03638	145.6
[M+CH3COO]-	210.05203	184.7
[M+Na-2H]-	172.01285	132.2
[M]+	151.03763	122.7
[M]-	151.03873	122.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.