CID 137964068

2229526-20-7

Structural Information

Molecular Formula

C₇H₉N₃O₃

SMILES

C1CN2C(=NNC2=O)CC1C(=O)O

InChI

InChI=1S/C7H9N3O3/c11-6(12)4-1-2-10-5(3-4)8-9-7(10)13/h4H,1-3H2,(H,9,13)(H,11,12)

InChIKey

JJTQVDBZMRFIGY-UHFFFAOYSA-N

Compound name

3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 183.06439 Da
Monoisotopic Mass: -1.0
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]+	184.071666	136.7
[M+Na]+	206.053608	145.4
[M-H]-	182.057114	134.7
[M+NH4]+	201.098213	153.9
[M+K]+	222.027548	142.5
[M+H-H2O]+	166.061650	129.8
[M+HCOO]-	228.062591	152.7
[M+CH3COO]-	242.078241	174.4
[M+Na-2H]-	204.039056	140.9
[M]+	183.06384142	133.5
[M]-	183.06493858	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.