CID 54702965

142689-05-2

Structural Information

Molecular Formula
C12H11FO5
SMILES
CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)F)C
InChI
InChI=1S/C12H11FO5/c1-4-5(2)18-3-6-7(4)9(13)11(15)8(10(6)14)12(16)17/h3-5,15H,1-2H3,(H,16,17)
InChIKey
HRDHBNWDQPSCEB-UHFFFAOYSA-N
Compound name
5-fluoro-6-hydroxy-3,4-dimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.05905 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06633 149.9
[M+Na]+ 277.04827 160.1
[M-H]- 253.05177 152.2
[M+NH4]+ 272.09287 166.2
[M+K]+ 293.02221 158.3
[M+H-H2O]+ 237.05631 144.0
[M+HCOO]- 299.05725 165.7
[M+CH3COO]- 313.07290 193.7
[M+Na-2H]- 275.03372 152.2
[M]+ 254.05850 150.3
[M]- 254.05960 150.3
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.