CID 119607

Valdecoxib

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
InChIKey
LNPDTQAFDNKSHK-UHFFFAOYSA-N
Compound name
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

699
References

59908
Patents

314.0725 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07978 170.5
[M+Na]+ 337.06172 184.4
[M+NH4]+ 332.10632 177.9
[M+K]+ 353.03566 178.4
[M-H]- 313.06522 176.8
[M+Na-2H]- 335.04717 179.2
[M]+ 314.07195 174.8
[M]- 314.07305 174.8
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