CID 167735722

7,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepine-3,5-dione

Structural Information

Molecular Formula
C10H6F2O3
SMILES
C1C(=O)COC2=C(C1=O)C=C(C=C2F)F
InChI
InChI=1S/C10H6F2O3/c11-5-1-7-9(14)3-6(13)4-15-10(7)8(12)2-5/h1-2H,3-4H2
InChIKey
RDFQMIVBUTVKAD-UHFFFAOYSA-N
Compound name
7,9-difluoro-1-benzoxepine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0285 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.035776 130.0
[M+Na]+ 235.017718 139.0
[M-H]- 211.021224 134.7
[M+NH4]+ 230.062323 148.0
[M+K]+ 250.991658 141.7
[M+H-H2O]+ 195.025760 124.6
[M+HCOO]- 257.026701 148.9
[M+CH3COO]- 271.042351 188.4
[M+Na-2H]- 233.003166 136.3
[M]+ 212.02795142 126.2
[M]- 212.02904858 126.2
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.