CID 2079916

2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

Structural Information

Molecular Formula
C17H13FN2O4S
SMILES
COC1=C(C=C(C=C1)CSC2=NN=C(O2)C3=CC4=C(C=C3)OCO4)F
InChI
InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
InChIKey
TUTZKAQTSPMEBI-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

360.058 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06528 178.6
[M+Na]+ 383.04722 190.2
[M-H]- 359.05072 188.9
[M+NH4]+ 378.09182 190.3
[M+K]+ 399.02116 189.2
[M+H-H2O]+ 343.05526 171.7
[M+HCOO]- 405.05620 193.6
[M+CH3COO]- 419.07185 190.9
[M+Na-2H]- 381.03267 178.9
[M]+ 360.05745 186.8
[M]- 360.05855 186.8
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

patents stripe