CID 3072492

142689-10-9

Structural Information

Molecular Formula
C12H8ClF5O5
SMILES
C1C(OCC2=C1C(=C(C(=C2O)C(=O)O)O)Cl)C(C(F)(F)F)(F)F
InChI
InChI=1S/C12H8ClF5O5/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/h5,19-20H,1-2H2,(H,21,22)
InChIKey
XPWSIKUIXOWTEH-UHFFFAOYSA-N
Compound name
5-chloro-6,8-dihydroxy-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.99805 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.00533 178.7
[M+Na]+ 384.98727 183.4
[M+NH4]+ 380.03187 179.9
[M+K]+ 400.96121 181.6
[M-H]- 360.99077 171.6
[M+Na-2H]- 382.97272 176.1
[M]+ 361.99750 177.0
[M]- 361.99860 177.0
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.