CID 236996

Diethyl 7-oxo-7h-benzo(a)cycloheptene-6,8-dicarboxylate

Structural Information

Molecular Formula
C17H16O5
SMILES
CCOC(=O)C1=CC2=CC=CC=C2C=C(C1=O)C(=O)OCC
InChI
InChI=1S/C17H16O5/c1-3-21-16(19)13-9-11-7-5-6-8-12(11)10-14(15(13)18)17(20)22-4-2/h5-10H,3-4H2,1-2H3
InChIKey
CEFVWDWRRPNWLO-UHFFFAOYSA-N
Compound name
diethyl 7-oxobenzo[7]annulene-6,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.09976 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.107036 161.1
[M+Na]+ 323.088978 168.7
[M-H]- 299.092484 167.6
[M+NH4]+ 318.133583 176.8
[M+K]+ 339.062918 171.8
[M+H-H2O]+ 283.097020 156.2
[M+HCOO]- 345.097961 183.4
[M+CH3COO]- 359.113611 204.7
[M+Na-2H]- 321.074426 165.0
[M]+ 300.09921142 165.7
[M]- 300.10030858 165.7
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.