CID 127040590

Chembl3746230

Structural Information

Molecular Formula
C16H16O4
SMILES
COC1=C(C(=C2C(=C1)CCC3=CC=CC=C3O2)O)OC
InChI
InChI=1S/C16H16O4/c1-18-13-9-11-8-7-10-5-3-4-6-12(10)20-15(11)14(17)16(13)19-2/h3-6,9,17H,7-8H2,1-2H3
InChIKey
XDHYHYLHDFYZCH-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

272.10486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11214 156.4
[M+Na]+ 295.09408 164.3
[M-H]- 271.09758 163.1
[M+NH4]+ 290.13868 172.6
[M+K]+ 311.06802 166.8
[M+H-H2O]+ 255.10212 151.9
[M+HCOO]- 317.10306 174.9
[M+CH3COO]- 331.11871 168.7
[M+Na-2H]- 293.07953 163.6
[M]+ 272.10431 157.9
[M]- 272.10541 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.