CID 54702964

142689-09-6

Structural Information

Molecular Formula
C12H6ClF5O5
SMILES
C1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)Cl)C(C(F)(F)F)(F)F
InChI
InChI=1S/C12H6ClF5O5/c13-7-3-1-5(11(14,15)12(16,17)18)23-2-4(3)8(19)6(9(7)20)10(21)22/h2,5,20H,1H2,(H,21,22)
InChIKey
UOJVHJRJZXAHIU-UHFFFAOYSA-N
Compound name
5-chloro-6-hydroxy-8-oxo-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.9824 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.98968 178.6
[M+Na]+ 382.97162 183.8
[M+NH4]+ 378.01622 179.9
[M+K]+ 398.94556 181.6
[M-H]- 358.97512 171.7
[M+Na-2H]- 380.95707 176.4
[M]+ 359.98185 177.1
[M]- 359.98295 177.1
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.