CID 3072488

142689-06-3

Structural Information

Molecular Formula
C12H13FO5
SMILES
CC1C(OCC2=C1C(=C(C(=C2O)C(=O)O)O)F)C
InChI
InChI=1S/C12H13FO5/c1-4-5(2)18-3-6-7(4)9(13)11(15)8(10(6)14)12(16)17/h4-5,14-15H,3H2,1-2H3,(H,16,17)
InChIKey
FKBNJBQVUIBLFK-UHFFFAOYSA-N
Compound name
5-fluoro-6,8-dihydroxy-3,4-dimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0747 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08198 155.6
[M+Na]+ 279.06392 166.2
[M+NH4]+ 274.10852 161.1
[M+K]+ 295.03786 163.0
[M-H]- 255.06742 155.2
[M+Na-2H]- 277.04937 156.0
[M]+ 256.07415 156.6
[M]- 256.07525 156.6
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.