CID 135570610

Brn 1267142

Structural Information

Molecular Formula
C13H5F5O3S
SMILES
CC(=O)C1=C(/C(=C/C2=C(C(=C(C(=C2F)F)F)F)F)/SC1=O)O
InChI
InChI=1S/C13H5F5O3S/c1-3(19)6-12(20)5(22-13(6)21)2-4-7(14)9(16)11(18)10(17)8(4)15/h2,20H,1H3/b5-2-
InChIKey
OHHQVBPGTBGKGQ-DJWKRKHSSA-N
Compound name
(5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.98795 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.99523 161.5
[M+Na]+ 358.97717 174.5
[M-H]- 334.98067 162.4
[M+NH4]+ 354.02177 177.9
[M+K]+ 374.95111 167.9
[M+H-H2O]+ 318.98521 152.5
[M+HCOO]- 380.98615 173.5
[M+CH3COO]- 395.00180 207.9
[M+Na-2H]- 356.96262 154.6
[M]+ 335.98740 159.3
[M]- 335.98850 159.3
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

No patent data available for this compound.