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]+ 354.10038 180.9
[M+Na]+ 376.08232 190.3
[M-H]- 352.08582 190.7
[M+NH4]+ 371.12692 194.0
[M+K]+ 392.05626 184.8
[M+H-H2O]+ 336.09036 170.2
[M+HCOO]- 398.09130 195.8
[M+CH3COO]- 412.10695 191.7
[M+Na-2H]- 374.06777 181.4
[M]+ 353.09255 182.9
[M]- 353.09365 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.