CID 706640

99951-00-5

Structural Information

Molecular Formula

C₈H₈N₄O₃

SMILES

CC1=CC(=O)N2C(=N1)N=C(N2)CC(=O)O

InChI

InChI=1S/C8H8N4O3/c1-4-2-6(13)12-8(9-4)10-5(11-12)3-7(14)15/h2H,3H2,1H3,(H,14,15)(H,9,10,11)

InChIKey

CGAFFDYYFREHLJ-UHFFFAOYSA-N

Compound name

2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8
Patents: 208.05965 Da
Monoisotopic Mass: -0.8
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]+	209.06693	142.6
[M+Na]+	231.04887	155.0
[M+NH4]+	226.09347	147.5
[M+K]+	247.02281	153.2
[M-H]-	207.05237	140.0
[M+Na-2H]-	229.03432	146.2
[M]+	208.05910	143.2
[M]-	208.06020	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe