CID 2779901

321309-28-8

Structural Information

Molecular Formula
C9H7FO4
SMILES
C1C2=C(C(=CC(=C2)F)C(=O)O)OCO1
InChI
InChI=1S/C9H7FO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12)
InChIKey
HWBALMSPYAUMMB-UHFFFAOYSA-N
Compound name
6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

248
Patents

198.03284 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04012 135.8
[M+Na]+ 221.02206 144.2
[M-H]- 197.02556 139.3
[M+NH4]+ 216.06666 152.9
[M+K]+ 236.99600 144.6
[M+H-H2O]+ 181.03010 129.4
[M+HCOO]- 243.03104 153.1
[M+CH3COO]- 257.04669 180.5
[M+Na-2H]- 219.00751 143.6
[M]+ 198.03229 135.3
[M]- 198.03339 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe