CID 84106755

1784224-56-1

Structural Information

Molecular Formula

C₇H₈N₂O₃

SMILES

C1=CN(N=C1C=O)CCC(=O)O

InChI

InChI=1S/C7H8N2O3/c10-5-6-1-3-9(8-6)4-2-7(11)12/h1,3,5H,2,4H2,(H,11,12)

InChIKey

WWPVOTSMTUONHB-UHFFFAOYSA-N

Compound name

3-(3-formylpyrazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 168.0535 Da
Monoisotopic Mass: -0.5
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]+	169.06078	134.8
[M+Na]+	191.04272	144.7
[M+NH4]+	186.08732	140.5
[M+K]+	207.01666	142.6
[M-H]-	167.04622	132.8
[M+Na-2H]-	189.02817	138.3
[M]+	168.05295	135.1
[M]-	168.05405	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.