CID 5469698

Nsc691564

Structural Information

Molecular Formula
C21H22O4
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C\2/CCCC3=CC=CC=C3C2=O
InChI
InChI=1S/C21H22O4/c1-23-18-12-14(13-19(24-2)21(18)25-3)11-16-9-6-8-15-7-4-5-10-17(15)20(16)22/h4-5,7,10-13H,6,8-9H2,1-3H3/b16-11-
InChIKey
ULNALHGZYSDIFI-WJDWOHSUSA-N
Compound name
(6Z)-6-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1518 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.159076 177.6
[M+Na]+ 361.141018 183.9
[M-H]- 337.144524 186.2
[M+NH4]+ 356.185623 191.7
[M+K]+ 377.114958 184.8
[M+H-H2O]+ 321.149060 171.4
[M+HCOO]- 383.150001 197.1
[M+CH3COO]- 397.165651 213.1
[M+Na-2H]- 359.126466 179.4
[M]+ 338.15125142 178.0
[M]- 338.15234858 178.0
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.