CID 21782484

1152315-50-8

Structural Information

Molecular Formula
C9H5FO3
SMILES
C1C2=C(C=CC(=C2)F)C(=O)OC1=O
InChI
InChI=1S/C9H5FO3/c10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h1-3H,4H2
InChIKey
JTVHSZKHCMQXFI-UHFFFAOYSA-N
Compound name
6-fluoro-4H-isochromene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

180.02228 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02956 129.3
[M+Na]+ 203.01150 139.6
[M-H]- 179.01500 133.9
[M+NH4]+ 198.05610 149.5
[M+K]+ 218.98544 138.3
[M+H-H2O]+ 163.01954 123.1
[M+HCOO]- 225.02048 150.1
[M+CH3COO]- 239.03613 180.0
[M+Na-2H]- 200.99695 137.3
[M]+ 180.02173 128.8
[M]- 180.02283 128.8
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

patents stripe