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
9
Annotation Hits

699
References

60517
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 171.3
[M+Na]+ 337.06172 181.5
[M-H]- 313.06522 181.4
[M+NH4]+ 332.10632 185.1
[M+K]+ 353.03566 177.3
[M+H-H2O]+ 297.06976 163.7
[M+HCOO]- 359.07070 190.0
[M+CH3COO]- 373.08635 203.2
[M+Na-2H]- 335.04717 174.3
[M]+ 314.07195 174.6
[M]- 314.07305 174.6
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.