CID 90258515

Oxazosulfyl

Structural Information

Molecular Formula
C15H11F3N2O5S2
SMILES
CCS(=O)(=O)C1=C(N=CC=C1)C2=NC3=C(O2)C=CC(=C3)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C15H11F3N2O5S2/c1-2-26(21,22)12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)25-14)27(23,24)15(16,17)18/h3-8H,2H2,1H3
InChIKey
PTQBEFQWTBZMED-UHFFFAOYSA-N
Compound name
2-(3-ethylsulfonylpyridin-2-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2353
Patents

420.00613 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.01341 195.1
[M+Na]+ 442.99535 203.7
[M+NH4]+ 438.03995 197.6
[M+K]+ 458.96929 198.7
[M-H]- 418.99885 191.7
[M+Na-2H]- 440.98080 197.3
[M]+ 420.00558 196.0
[M]- 420.00668 196.0
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

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