CID 54702966

142689-11-0

Structural Information

Molecular Formula
C13H11F3O5
SMILES
CC1C(C2=C(C(=C(C(=O)C2=CO1)C(=O)O)O)C)C(F)(F)F
InChI
InChI=1S/C13H11F3O5/c1-4-7-6(11(18)8(10(4)17)12(19)20)3-21-5(2)9(7)13(14,15)16/h3,5,9,17H,1-2H3,(H,19,20)
InChIKey
XLZJIFUGTLSUDG-UHFFFAOYSA-N
Compound name
6-hydroxy-3,5-dimethyl-8-oxo-4-(trifluoromethyl)-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.05585 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06313 170.6
[M+Na]+ 327.04507 178.5
[M+NH4]+ 322.08967 173.8
[M+K]+ 343.01901 175.9
[M-H]- 303.04857 166.6
[M+Na-2H]- 325.03052 169.3
[M]+ 304.05530 170.1
[M]- 304.05640 170.1
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.