CID 60780147

1-(cyanomethyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₆H₅N₃O₂

SMILES

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

InChI

InChI=1S/C6H5N3O2/c7-2-4-9-5(6(10)11)1-3-8-9/h1,3H,4H2,(H,10,11)

InChIKey

GTIJFHDCNGRNEJ-UHFFFAOYSA-N

Compound name

2-(cyanomethyl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 151.03818 Da
Monoisotopic Mass: 0.0
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]+	152.04546	130.6
[M+Na]+	174.02740	140.5
[M+NH4]+	169.07200	133.6
[M+K]+	190.00134	135.1
[M-H]-	150.03090	122.1
[M+Na-2H]-	172.01285	132.5
[M]+	151.03763	128.4
[M]-	151.03873	128.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe