CID 6433107

Robenacoxib

Structural Information

Molecular Formula
C16H13F4NO2
SMILES
CCC1=CC(=C(C=C1)NC2=C(C(=CC(=C2F)F)F)F)CC(=O)O
InChI
InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
InChIKey
ZEXGDYFACFXQPF-UHFFFAOYSA-N
Compound name
2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

72
References

793
Patents

327.08823 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09551 170.3
[M+Na]+ 350.07745 180.3
[M-H]- 326.08095 171.4
[M+NH4]+ 345.12205 184.0
[M+K]+ 366.05139 174.4
[M+H-H2O]+ 310.08549 159.4
[M+HCOO]- 372.08643 188.6
[M+CH3COO]- 386.10208 212.7
[M+Na-2H]- 348.06290 169.1
[M]+ 327.08768 166.8
[M]- 327.08878 166.8
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