CID 3007649

107659-75-6

Structural Information

Molecular Formula
C18H13F2N3O3
SMILES
C1=CC(=CC=C1[C@@H]2[C@@](OC(=O)O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)F
InChI
InChI=1S/C18H13F2N3O3/c19-14-5-1-12(2-6-14)16-18(26-17(24)25-16,9-23-11-21-10-22-23)13-3-7-15(20)8-4-13/h1-8,10-11,16H,9H2/t16-,18-/m1/s1
InChIKey
JATVZOFUXQKRNL-SJLPKXTDSA-N
Compound name
(4S,5R)-4,5-bis(4-fluorophenyl)-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

357.0925 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09978 177.0
[M+Na]+ 380.08172 187.3
[M-H]- 356.08522 185.7
[M+NH4]+ 375.12632 188.0
[M+K]+ 396.05566 184.0
[M+H-H2O]+ 340.08976 165.6
[M+HCOO]- 402.09070 194.2
[M+CH3COO]- 416.10635 188.1
[M+Na-2H]- 378.06717 177.4
[M]+ 357.09195 177.3
[M]- 357.09305 177.3
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.