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 160.5
[M+Na]+ 346.99044 172.0
[M-H]- 322.99394 160.3
[M+NH4]+ 342.03504 174.9
[M+K]+ 362.96438 168.2
[M+H-H2O]+ 306.99848 154.4
[M+HCOO]- 368.99942 168.3
[M+CH3COO]- 383.01507 202.8
[M+Na-2H]- 344.97589 162.4
[M]+ 324.00067 160.3
[M]- 324.00177 160.3
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.