CID 139594325

Dtxsid301028757

Structural Information

Molecular Formula

C₁₃H₁₁Cl₂N₃O₂

SMILES

C1CC(OC1=O)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C13H11Cl2N3O2/c14-9-1-2-10(11(15)5-9)13(4-3-12(19)20-13)6-18-8-16-7-17-18/h1-2,5,7-8H,3-4,6H2

InChIKey

BGLRJOUJEBUTCP-UHFFFAOYSA-N

Compound name

5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 311.02283 Da
Monoisotopic Mass: 2.5
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]+	312.030106	166.1
[M+Na]+	334.012048	176.8
[M-H]-	310.015554	172.2
[M+NH4]+	329.056653	181.8
[M+K]+	349.985988	172.0
[M+H-H2O]+	294.020090	157.2
[M+HCOO]-	356.021031	176.4
[M+CH3COO]-	370.036681	177.6
[M+Na-2H]-	331.997496	167.1
[M]+	311.02228142	169.3
[M]-	311.02337858	169.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.