CID 66509408

2044835-02-9

Structural Information

Molecular Formula

C₇H₆N₂O₂

SMILES

CN1C=CC(=N1)C#CC(=O)O

InChI

InChI=1S/C7H6N2O2/c1-9-5-4-6(8-9)2-3-7(10)11/h4-5H,1H3,(H,10,11)

InChIKey

NRMQEJDZSIUKIU-UHFFFAOYSA-N

Compound name

3-(1-methylpyrazol-3-yl)prop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 150.04292 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]+	151.05020	130.5
[M+Na]+	173.03214	141.1
[M+NH4]+	168.07674	133.6
[M+K]+	189.00608	135.3
[M-H]-	149.03564	121.4
[M+Na-2H]-	171.01759	132.0
[M]+	150.04237	128.3
[M]-	150.04347	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.