CID 601631

53975-72-7

Structural Information

Molecular Formula

C₇H₅N₃O₃

SMILES

C1=CN2C(=NNC2=O)C(=C1)C(=O)O

InChI

InChI=1S/C7H5N3O3/c11-6(12)4-2-1-3-10-5(4)8-9-7(10)13/h1-3H,(H,9,13)(H,11,12)

InChIKey

ZKBNKPSAROKKKH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 179.0331 Da
Monoisotopic Mass: -0.2
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]+	180.04038	132.1
[M+Na]+	202.02232	143.8
[M-H]-	178.02582	131.4
[M+NH4]+	197.06692	149.8
[M+K]+	217.99626	140.3
[M+H-H2O]+	162.03036	125.3
[M+HCOO]-	224.03130	152.4
[M+CH3COO]-	238.04695	173.5
[M+Na-2H]-	200.00777	139.3
[M]+	179.03255	133.2
[M]-	179.03365	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe