CID 4046617

10,11-dihydro-2,3-dimethoxy-5h-dibenzo(a,d)cyclohepten-5-one

Structural Information

Molecular Formula
C17H16O3
SMILES
COC1=C(C=C2C(=C1)CCC3=CC=CC=C3C2=O)OC
InChI
InChI=1S/C17H16O3/c1-19-15-9-12-8-7-11-5-3-4-6-13(11)17(18)14(12)10-16(15)20-2/h3-6,9-10H,7-8H2,1-2H3
InChIKey
KSQIMFVSAZPMNT-UHFFFAOYSA-N
Compound name
5,6-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

268.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.117226 156.8
[M+Na]+ 291.099168 165.0
[M-H]- 267.102674 164.0
[M+NH4]+ 286.143773 175.0
[M+K]+ 307.073108 165.7
[M+H-H2O]+ 251.107210 152.3
[M+HCOO]- 313.108151 177.2
[M+CH3COO]- 327.123801 169.4
[M+Na-2H]- 289.084616 163.1
[M]+ 268.10940142 157.6
[M]- 268.11049858 157.6
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

patents stripe