CID 54702963

142689-03-0

Structural Information

Molecular Formula
C12H8ClF3O5
SMILES
CC1C(C2=C(C(=C(C(=O)C2=CO1)C(=O)O)O)Cl)C(F)(F)F
InChI
InChI=1S/C12H8ClF3O5/c1-3-7(12(14,15)16)5-4(2-21-3)9(17)6(11(19)20)10(18)8(5)13/h2-3,7,18H,1H3,(H,19,20)
InChIKey
LRFBEZSCLJUSAL-UHFFFAOYSA-N
Compound name
5-chloro-6-hydroxy-3-methyl-8-oxo-4-(trifluoromethyl)-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.00122 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.00850 167.8
[M+Na]+ 346.99044 176.5
[M+NH4]+ 342.03504 171.3
[M+K]+ 362.96438 173.6
[M-H]- 322.99394 163.8
[M+Na-2H]- 344.97589 167.1
[M]+ 324.00067 167.7
[M]- 324.00177 167.7
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.