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

122
References

3286
Patents

336.10315 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11043 169.9
[M+Na]+ 359.09237 180.6
[M-H]- 335.09587 181.6
[M+NH4]+ 354.13697 182.2
[M+K]+ 375.06631 178.5
[M+H-H2O]+ 319.10041 165.1
[M+HCOO]- 381.10135 186.5
[M+CH3COO]- 395.11700 208.4
[M+Na-2H]- 357.07782 172.2
[M]+ 336.10260 180.0
[M]- 336.10370 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