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

2
Patents

268.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11723 156.8
[M+Na]+ 291.09917 165.0
[M-H]- 267.10267 164.0
[M+NH4]+ 286.14377 175.0
[M+K]+ 307.07311 165.7
[M+H-H2O]+ 251.10721 152.3
[M+HCOO]- 313.10815 177.2
[M+CH3COO]- 327.12380 169.4
[M+Na-2H]- 289.08462 163.1
[M]+ 268.10940 157.6
[M]- 268.11050 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