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 167.3
[M+Na]+ 384.98727 177.6
[M-H]- 360.99077 162.9
[M+NH4]+ 380.03187 179.1
[M+K]+ 400.96121 173.3
[M+H-H2O]+ 344.99531 159.8
[M+HCOO]- 406.99625 169.8
[M+CH3COO]- 421.01190 206.1
[M+Na-2H]- 382.97272 169.5
[M]+ 361.99750 162.6
[M]- 361.99860 162.6
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.