CID 3983670

2-phenyl-5-{[(2-phenyl-1,3-dioxolan-2-yl)methyl]sulfanyl}-1,3,4-oxadiazole

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
C1COC(O1)(CSC2=NN=C(O2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C18H16N2O3S/c1-3-7-14(8-4-1)16-19-20-17(23-16)24-13-18(21-11-12-22-18)15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKey
CTZXDJQQHHEVSC-UHFFFAOYSA-N
Compound name
2-phenyl-5-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

340.08817 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.095446 173.9
[M+Na]+ 363.077388 182.8
[M-H]- 339.080894 186.6
[M+NH4]+ 358.121993 186.4
[M+K]+ 379.051328 182.2
[M+H-H2O]+ 323.085430 166.8
[M+HCOO]- 385.086371 189.8
[M+CH3COO]- 399.102021 185.9
[M+Na-2H]- 361.062836 175.8
[M]+ 340.08762142 178.2
[M]- 340.08871858 178.2
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.