CID 3072494

142689-12-1

Structural Information

Molecular Formula
C13H13F3O5
SMILES
CC1C(C2=C(C(=C(C(=C2CO1)O)C(=O)O)O)C)C(F)(F)F
InChI
InChI=1S/C13H13F3O5/c1-4-7-6(11(18)8(10(4)17)12(19)20)3-21-5(2)9(7)13(14,15)16/h5,9,17-18H,3H2,1-2H3,(H,19,20)
InChIKey
MUKRQAAIHBJBEK-UHFFFAOYSA-N
Compound name
6,8-dihydroxy-3,5-dimethyl-4-(trifluoromethyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0715 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07878 171.2
[M+Na]+ 329.06072 178.6
[M+NH4]+ 324.10532 174.3
[M+K]+ 345.03466 176.3
[M-H]- 305.06422 166.9
[M+Na-2H]- 327.04617 169.4
[M]+ 306.07095 170.5
[M]- 306.07205 170.5
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.