CID 9883880

Ocarocoxib

Structural Information

Molecular Formula
C12H6F6O4
SMILES
C1=CC2=C(C=C1OC(F)(F)F)C=C(C(O2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H6F6O4/c13-11(14,15)9-7(10(19)20)4-5-3-6(22-12(16,17)18)1-2-8(5)21-9/h1-4,9H,(H,19,20)
InChIKey
CSOISVJKLBMNCK-UHFFFAOYSA-N
Compound name
6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

407
Patents

328.01703 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02431 163.5
[M+Na]+ 351.00625 173.5
[M-H]- 327.00975 160.2
[M+NH4]+ 346.05085 176.6
[M+K]+ 366.98019 170.9
[M+H-H2O]+ 311.01429 153.0
[M+HCOO]- 373.01523 173.4
[M+CH3COO]- 387.03088 203.9
[M+Na-2H]- 348.99170 167.8
[M]+ 328.01648 157.7
[M]- 328.01758 157.7
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.