CID 4351735

14807-34-2

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 165.3
[M+Na]+ 335.08898 171.9
[M-H]- 311.09248 172.7
[M+NH4]+ 330.13358 180.0
[M+K]+ 351.06292 175.3
[M+H-H2O]+ 295.09702 160.3
[M+HCOO]- 357.09796 183.2
[M+CH3COO]- 371.11361 207.0
[M+Na-2H]- 333.07443 170.5
[M]+ 312.09921 167.4
[M]- 312.10031 167.4
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.