CID 1022199

An-806/41205104

Structural Information

Molecular Formula
C18H16N2O4S
SMILES
C1COC(O1)(CSC2=NN=C(O2)C3=CC=CC=C3O)C4=CC=CC=C4
InChI
InChI=1S/C18H16N2O4S/c21-15-9-5-4-8-14(15)16-19-20-17(24-16)25-12-18(22-10-11-23-18)13-6-2-1-3-7-13/h1-9,21H,10-12H2
InChIKey
WKRNDIBEJHMDMJ-UHFFFAOYSA-N
Compound name
2-[5-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.08307 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09035 177.1
[M+Na]+ 379.07229 186.0
[M-H]- 355.07579 188.9
[M+NH4]+ 374.11689 188.3
[M+K]+ 395.04623 185.1
[M+H-H2O]+ 339.08033 170.4
[M+HCOO]- 401.08127 191.6
[M+CH3COO]- 415.09692 188.6
[M+Na-2H]- 377.05774 178.4
[M]+ 356.08252 181.5
[M]- 356.08362 181.5
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.