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]+ 313.107036 165.3
[M+Na]+ 335.088978 171.9
[M-H]- 311.092484 172.7
[M+NH4]+ 330.133583 180.0
[M+K]+ 351.062918 175.3
[M+H-H2O]+ 295.097020 160.3
[M+HCOO]- 357.097961 183.2
[M+CH3COO]- 371.113611 207.0
[M+Na-2H]- 333.074426 170.5
[M]+ 312.09921142 167.4
[M]- 312.10030858 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.