CID 19763624

Schembl9597099

Structural Information

Molecular Formula

C₁₃H₁₃Cl₂N₃O₂

SMILES

C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)O

InChI

InChI=1S/C13H13Cl2N3O2/c14-9-1-2-11(12(15)3-9)13(4-10(19)5-20-13)6-18-8-16-7-17-18/h1-3,7-8,10,19H,4-6H2

InChIKey

VXJHCKJZTTXGLD-UHFFFAOYSA-N

Compound name

5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 7
Patents: 313.03848 Da
Monoisotopic Mass: 2.1
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	166.4
[M+Na]+	336.027698	176.4
[M-H]-	312.031204	171.3
[M+NH4]+	331.072303	181.5
[M+K]+	352.001638	171.4
[M+H-H2O]+	296.035740	157.9
[M+HCOO]-	358.036681	175.1
[M+CH3COO]-	372.052331	177.3
[M+Na-2H]-	334.013146	167.2
[M]+	313.03793142	168.6
[M]-	313.03902858	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe