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 152.4
[M+Na]+ 279.06392 161.9
[M-H]- 255.06742 153.3
[M+NH4]+ 274.10852 168.0
[M+K]+ 295.03786 159.8
[M+H-H2O]+ 239.07196 146.6
[M+HCOO]- 301.07290 166.5
[M+CH3COO]- 315.08855 192.3
[M+Na-2H]- 277.04937 154.1
[M]+ 256.07415 151.7
[M]- 256.07525 151.7
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.