CID 168780899

Pf-07328948

Structural Information

Molecular Formula
C16H8F4O3S
SMILES
COC1=C(C(=CC(=C1F)F)C2=C(SC3=C2C=CC(=C3)F)C(=O)O)F
InChI
InChI=1S/C16H8F4O3S/c1-23-14-12(19)8(5-9(18)13(14)20)11-7-3-2-6(17)4-10(7)24-15(11)16(21)22/h2-5H,1H3,(H,21,22)
InChIKey
FXLDAQFHCAENIV-UHFFFAOYSA-N
Compound name
6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

356.01303 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.02031 171.2
[M+Na]+ 379.00225 184.9
[M-H]- 355.00575 174.6
[M+NH4]+ 374.04685 187.8
[M+K]+ 394.97619 178.4
[M+H-H2O]+ 339.01029 162.1
[M+HCOO]- 401.01123 185.7
[M+CH3COO]- 415.02688 211.8
[M+Na-2H]- 376.98770 168.6
[M]+ 356.01248 174.3
[M]- 356.01358 174.3
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

patents stripe