CID 139596045

Dtxsid001027798

Structural Information

Molecular Formula
C19H16ClN3O2
SMILES
C1C(OC(=O)[C@@]1(CN2C=NC=N2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H16ClN3O2/c20-16-8-6-14(7-9-16)17-10-19(18(24)25-17,11-23-13-21-12-22-23)15-4-2-1-3-5-15/h1-9,12-13,17H,10-11H2/t17?,19-/m0/s1
InChIKey
MHNWNPDHEYZMGW-NNBQYGFHSA-N
Compound name
(3R)-5-(4-chlorophenyl)-3-phenyl-3-(1,2,4-triazol-1-ylmethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

353.0931 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.100376 180.9
[M+Na]+ 376.082318 190.3
[M-H]- 352.085824 190.7
[M+NH4]+ 371.126923 194.0
[M+K]+ 392.056258 184.8
[M+H-H2O]+ 336.090360 170.2
[M+HCOO]- 398.091301 195.8
[M+CH3COO]- 412.106951 191.7
[M+Na-2H]- 374.067766 181.4
[M]+ 353.09255142 182.9
[M]- 353.09364858 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.