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]+ 339.15908 177.6
[M+Na]+ 361.14102 183.9
[M-H]- 337.14452 186.2
[M+NH4]+ 356.18562 191.7
[M+K]+ 377.11496 184.8
[M+H-H2O]+ 321.14906 171.4
[M+HCOO]- 383.15000 197.1
[M+CH3COO]- 397.16565 213.1
[M+Na-2H]- 359.12647 179.4
[M]+ 338.15125 178.0
[M]- 338.15235 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.