CID 20555351

1965310-29-5

Structural Information

Molecular Formula

C₅H₆N₂O₂

SMILES

C1=C(C=NN1)CC(=O)O

InChI

InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-7-3-4/h2-3H,1H2,(H,6,7)(H,8,9)

InChIKey

PXWJTOHJADWQQO-UHFFFAOYSA-N

Compound name

2-(1H-pyrazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 171
Patents: 126.04293 Da
Monoisotopic Mass: -0.3
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]+	127.05021	123.3
[M+Na]+	149.03215	131.4
[M-H]-	125.03565	121.8
[M+NH4]+	144.07675	142.9
[M+K]+	165.00609	129.7
[M+H-H2O]+	109.04019	117.0
[M+HCOO]-	171.04113	143.9
[M+CH3COO]-	185.05678	163.4
[M+Na-2H]-	147.01760	128.9
[M]+	126.04238	121.2
[M]-	126.04348	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe