CID 119828

Parecoxib

Structural Information

Molecular Formula
C19H18N2O4S
SMILES
CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C
InChI
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
InChIKey
TZRHLKRLEZJVIJ-UHFFFAOYSA-N
Compound name
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

606
References

33838
Patents

370.09872 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10600 186.9
[M+Na]+ 393.08794 195.3
[M-H]- 369.09144 197.1
[M+NH4]+ 388.13254 198.4
[M+K]+ 409.06188 191.6
[M+H-H2O]+ 353.09598 178.7
[M+HCOO]- 415.09692 204.5
[M+CH3COO]- 429.11257 214.3
[M+Na-2H]- 391.07339 188.7
[M]+ 370.09817 192.1
[M]- 370.09927 192.1
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