CID 504436

Schembl13714542

Structural Information

Molecular Formula
C19H24N4O2S2
SMILES
CCSC1=NC2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(S4)C
InChI
InChI=1S/C19H24N4O2S2/c1-3-26-19-20-16-5-4-15(12-17(16)25-19)24-11-8-14-6-9-23(10-7-14)18-22-21-13(2)27-18/h4-5,12,14H,3,6-11H2,1-2H3
InChIKey
IMNCBKMIGXZKLV-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-6-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.13406 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14134 190.3
[M+Na]+ 427.12328 200.9
[M-H]- 403.12678 197.2
[M+NH4]+ 422.16788 201.1
[M+K]+ 443.09722 195.9
[M+H-H2O]+ 387.13132 183.2
[M+HCOO]- 449.13226 198.5
[M+CH3COO]- 463.14791 200.0
[M+Na-2H]- 425.10873 186.6
[M]+ 404.13351 197.0
[M]- 404.13461 197.0
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.