CID 58589368

Triazolopropionic aldehyde

Structural Information

Molecular Formula

C₉H₉N₃O₂

SMILES

C1=CC2=NN(C(=O)N2C=C1)CCC=O

InChI

InChI=1S/C9H9N3O2/c13-7-3-6-12-9(14)11-5-2-1-4-8(11)10-12/h1-2,4-5,7H,3,6H2

InChIKey

ACDBQLSSIVJCML-UHFFFAOYSA-N

Compound name

3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 191.06947 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]+	192.07675	136.9
[M+Na]+	214.05869	149.1
[M-H]-	190.06219	138.4
[M+NH4]+	209.10329	155.7
[M+K]+	230.03263	145.8
[M+H-H2O]+	174.06673	129.2
[M+HCOO]-	236.06767	160.4
[M+CH3COO]-	250.08332	181.4
[M+Na-2H]-	212.04414	145.1
[M]+	191.06892	141.6
[M]-	191.07002	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe