CID 135962910

1311578-05-8

Structural Information

Molecular Formula

C₇H₆N₄O₃

SMILES

C1=NN(C2=C1C(=O)NC=N2)CC(=O)O

InChI

InChI=1S/C7H6N4O3/c12-5(13)2-11-6-4(1-10-11)7(14)9-3-8-6/h1,3H,2H2,(H,12,13)(H,8,9,14)

InChIKey

CSTPQBYWSUAIOA-UHFFFAOYSA-N

Compound name

2-(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 194.04399 Da
Monoisotopic Mass: -0.6
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]+	195.05127	137.1
[M+Na]+	217.03321	148.8
[M-H]-	193.03671	135.0
[M+NH4]+	212.07781	152.8
[M+K]+	233.00715	145.0
[M+H-H2O]+	177.04125	129.5
[M+HCOO]-	239.04219	156.0
[M+CH3COO]-	253.05784	176.6
[M+Na-2H]-	215.01866	144.1
[M]+	194.04344	138.6
[M]-	194.04454	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe