CID 208910

Firocoxib

Structural Information

Molecular Formula
C17H20O5S
SMILES
CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C
InChI
InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
InChIKey
FULAPETWGIGNMT-UHFFFAOYSA-N
Compound name
3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

123
References

2583
Patents

336.10315 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.110426 169.9
[M+Na]+ 359.092368 180.6
[M-H]- 335.095874 181.6
[M+NH4]+ 354.136973 182.2
[M+K]+ 375.066308 178.5
[M+H-H2O]+ 319.100410 165.1
[M+HCOO]- 381.101351 186.5
[M+CH3COO]- 395.117001 208.4
[M+Na-2H]- 357.077816 172.2
[M]+ 336.10260142 180.0
[M]- 336.10369858 180.0
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