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

96012
Patents

314.06128 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.068556 170.2
[M+Na]+ 337.050498 180.0
[M-H]- 313.054004 181.9
[M+NH4]+ 332.095103 185.8
[M+K]+ 353.024438 176.7
[M+H-H2O]+ 297.058540 163.8
[M+HCOO]- 359.059481 188.6
[M+CH3COO]- 373.075131 200.8
[M+Na-2H]- 335.035946 172.5
[M]+ 314.06073142 174.5
[M]- 314.06182858 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

literature stripe

Patent stripe

patents stripe