CID 110209355

Methyl 5,8-difluoro-1-oxo-3,4-dihydro-1h-2-benzopyran-3-carboxylate

Structural Information

Molecular Formula
C11H8F2O4
SMILES
COC(=O)C1CC2=C(C=CC(=C2C(=O)O1)F)F
InChI
InChI=1S/C11H8F2O4/c1-16-10(14)8-4-5-6(12)2-3-7(13)9(5)11(15)17-8/h2-3,8H,4H2,1H3
InChIKey
MXIICCZLCBUEAM-UHFFFAOYSA-N
Compound name
methyl 5,8-difluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.03906 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.04634 145.2
[M+Na]+ 265.02828 155.2
[M-H]- 241.03178 148.4
[M+NH4]+ 260.07288 162.9
[M+K]+ 281.00222 154.1
[M+H-H2O]+ 225.03632 137.6
[M+HCOO]- 287.03726 163.3
[M+CH3COO]- 301.05291 192.5
[M+Na-2H]- 263.01373 149.5
[M]+ 242.03851 145.4
[M]- 242.03961 145.4
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.