CID 159271

Tilmacoxib

Structural Information

Molecular Formula
C16H19FN2O3S
SMILES
CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3
InChI
InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)
InChIKey
MIMJSJSRRDZIPW-UHFFFAOYSA-N
Compound name
4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

4376
Patents

338.11005 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11733 176.4
[M+Na]+ 361.09927 184.4
[M-H]- 337.10277 184.2
[M+NH4]+ 356.14387 189.2
[M+K]+ 377.07321 180.3
[M+H-H2O]+ 321.10731 168.2
[M+HCOO]- 383.10825 189.8
[M+CH3COO]- 397.12390 208.2
[M+Na-2H]- 359.08472 175.7
[M]+ 338.10950 175.0
[M]- 338.11060 175.0
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

patents stripe