CID 169501921

Triazolopyridinone dihydrodiol

Structural Information

Molecular Formula

C₁₉H₂₄ClN₅O₃

SMILES

C1CN(CCN1CCCN2C(=O)N3C=CC(C(C3=N2)O)O)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C19H24ClN5O3/c20-14-3-1-4-15(13-14)23-11-9-22(10-12-23)6-2-7-25-19(28)24-8-5-16(26)17(27)18(24)21-25/h1,3-5,8,13,16-17,26-27H,2,6-7,9-12H2

InChIKey

IYBCNRWFAJHXHK-UHFFFAOYSA-N

Compound name

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7,8-dihydroxy-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 405.15677 Da
Monoisotopic Mass: 0.9
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]+	406.164046	197.8
[M+Na]+	428.145988	205.4
[M-H]-	404.149494	198.8
[M+NH4]+	423.190593	203.8
[M+K]+	444.119928	197.5
[M+H-H2O]+	388.154030	186.0
[M+HCOO]-	450.154971	202.5
[M+CH3COO]-	464.170621	204.1
[M+Na-2H]-	426.131436	195.5
[M]+	405.15622142	196.5
[M]-	405.15731858	196.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.