CID 4351735

Dimethyl 10,11-dihydrodibenzo[b,f]oxepine-4,6-dicarboxylate

Structural Information

Molecular Formula
C18H16O5
SMILES
COC(=O)C1=CC=CC2=C1OC3=C(CC2)C=CC=C3C(=O)OC
InChI
InChI=1S/C18H16O5/c1-21-17(19)13-7-3-5-11-9-10-12-6-4-8-14(18(20)22-2)16(12)23-15(11)13/h3-8H,9-10H2,1-2H3
InChIKey
IIIHFBAGYJBDCT-UHFFFAOYSA-N
Compound name
dimethyl 5,6-dihydrobenzo[b][1]benzoxepine-1,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09976 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 168.2
[M+Na]+ 335.08898 179.5
[M+NH4]+ 330.13358 174.8
[M+K]+ 351.06292 175.3
[M-H]- 311.09248 171.0
[M+Na-2H]- 333.07443 172.1
[M]+ 312.09921 170.6
[M]- 312.10031 170.6
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.