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

2359
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 191.1
[M+Na]+ 442.99535 203.7
[M-H]- 418.99885 194.2
[M+NH4]+ 438.03995 201.1
[M+K]+ 458.96929 198.9
[M+H-H2O]+ 403.00339 182.6
[M+HCOO]- 465.00433 197.8
[M+CH3COO]- 479.01998 215.3
[M+Na-2H]- 440.98080 196.4
[M]+ 420.00558 196.7
[M]- 420.00668 196.7
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