CID 127042593

Chembl3746657

Structural Information

Molecular Formula
C16H16O4
SMILES
COC1=C(C=C2CCC3=CC=CC=C3OC2=C1OC)O
InChI
InChI=1S/C16H16O4/c1-18-15-12(17)9-11-8-7-10-5-3-4-6-13(10)20-14(11)16(15)19-2/h3-6,9,17H,7-8H2,1-2H3
InChIKey
QLYDXVAUIHXBIB-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-3-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]+ 273.112136 156.4
[M+Na]+ 295.094078 164.3
[M-H]- 271.097584 163.1
[M+NH4]+ 290.138683 172.6
[M+K]+ 311.068018 166.8
[M+H-H2O]+ 255.102120 151.9
[M+HCOO]- 317.103061 174.9
[M+CH3COO]- 331.118711 168.7
[M+Na-2H]- 293.079526 163.6
[M]+ 272.10431142 157.9
[M]- 272.10540858 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.