CID 5090

Rofecoxib

Structural Information

Molecular Formula
C17H14O4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3
InChI
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
RZJQGNCSTQAWON-UHFFFAOYSA-N
Compound name
3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3222
References

95430
Patents

314.06128 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06856 170.2
[M+Na]+ 337.05050 180.0
[M-H]- 313.05400 181.9
[M+NH4]+ 332.09510 185.8
[M+K]+ 353.02444 176.7
[M+H-H2O]+ 297.05854 163.8
[M+HCOO]- 359.05948 188.6
[M+CH3COO]- 373.07513 200.8
[M+Na-2H]- 335.03595 172.5
[M]+ 314.06073 174.5
[M]- 314.06183 174.5
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.