CID 70541590

71245-23-3

Structural Information

Molecular Formula

C₁₃H₁₃Cl₂N₃O₂

SMILES

CCC1COC(O1)(C2=C(C=C(C=C2)Cl)Cl)N3C=NC=N3

InChI

InChI=1S/C13H13Cl2N3O2/c1-2-10-6-19-13(20-10,18-8-16-7-17-18)11-4-3-9(14)5-12(11)15/h3-5,7-8,10H,2,6H2,1H3

InChIKey

AFHMUDDSCKZDIZ-UHFFFAOYSA-N

Compound name

1-[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 313.03848 Da
Monoisotopic Mass: 3.3
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]+	314.045756	167.2
[M+Na]+	336.027698	177.6
[M-H]-	312.031204	173.7
[M+NH4]+	331.072303	181.5
[M+K]+	352.001638	174.4
[M+H-H2O]+	296.035740	158.6
[M+HCOO]-	358.036681	176.2
[M+CH3COO]-	372.052331	178.7
[M+Na-2H]-	334.013146	168.5
[M]+	313.03793142	171.5
[M]-	313.03902858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe