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]+ 243.046336 145.2
[M+Na]+ 265.028278 155.2
[M-H]- 241.031784 148.4
[M+NH4]+ 260.072883 162.9
[M+K]+ 281.002218 154.1
[M+H-H2O]+ 225.036320 137.6
[M+HCOO]- 287.037261 163.3
[M+CH3COO]- 301.052911 192.5
[M+Na-2H]- 263.013726 149.5
[M]+ 242.03851142 145.4
[M]- 242.03960858 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.