CID 3007645

107659-71-2

Structural Information

Molecular Formula
C18H14ClN3O3
SMILES
C1=CC=C(C=C1)[C@@H]2[C@@](OC(=O)O2)(CN3C=NC=N3)C4=CC=CC=C4Cl
InChI
InChI=1S/C18H14ClN3O3/c19-15-9-5-4-8-14(15)18(10-22-12-20-11-21-22)16(24-17(23)25-18)13-6-2-1-3-7-13/h1-9,11-12,16H,10H2/t16-,18-/m1/s1
InChIKey
WGYNGUPGPFBECC-SJLPKXTDSA-N
Compound name
(4S,5R)-4-(2-chlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.07236 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07964 179.3
[M+Na]+ 378.06158 189.0
[M-H]- 354.06508 189.8
[M+NH4]+ 373.10618 190.8
[M+K]+ 394.03552 185.4
[M+H-H2O]+ 338.06962 169.1
[M+HCOO]- 400.07056 193.6
[M+CH3COO]- 414.08621 190.4
[M+Na-2H]- 376.04703 180.6
[M]+ 355.07181 182.9
[M]- 355.07291 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.