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]+ 301.10704 161.1
[M+Na]+ 323.08898 168.7
[M-H]- 299.09248 167.6
[M+NH4]+ 318.13358 176.8
[M+K]+ 339.06292 171.8
[M+H-H2O]+ 283.09702 156.2
[M+HCOO]- 345.09796 183.4
[M+CH3COO]- 359.11361 204.7
[M+Na-2H]- 321.07443 165.0
[M]+ 300.09921 165.7
[M]- 300.10031 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.