CID 6477300

Akos001617135

Structural Information

Molecular Formula
C19H17FN2O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C19H17FN2O5S/c1-24-15-8-12(9-16(25-2)17(15)26-3)18-21-22-19(27-18)28-10-14(23)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3
InChIKey
JTTHSOYIVQMZHX-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.08423 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09151 191.8
[M+Na]+ 427.07345 201.6
[M-H]- 403.07695 199.6
[M+NH4]+ 422.11805 201.1
[M+K]+ 443.04739 198.6
[M+H-H2O]+ 387.08149 181.7
[M+HCOO]- 449.08243 207.4
[M+CH3COO]- 463.09808 220.5
[M+Na-2H]- 425.05890 189.9
[M]+ 404.08368 201.3
[M]- 404.08478 201.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.