CID 5469390

112547-47-4

Structural Information

Molecular Formula
C19H18O2
SMILES
COC1=CC=CC(=C1)/C=C/2\CCCC3=CC=CC=C3C2=O
InChI
InChI=1S/C19H18O2/c1-21-17-10-4-6-14(13-17)12-16-9-5-8-15-7-2-3-11-18(15)19(16)20/h2-4,6-7,10-13H,5,8-9H2,1H3/b16-12+
InChIKey
NALDNRRPUWIPLG-FOWTUZBSSA-N
Compound name
(6E)-6-[(3-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.13068 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.137956 163.3
[M+Na]+ 301.119898 169.0
[M-H]- 277.123404 171.5
[M+NH4]+ 296.164503 179.3
[M+K]+ 317.093838 168.4
[M+H-H2O]+ 261.127940 157.6
[M+HCOO]- 323.128881 183.1
[M+CH3COO]- 337.144531 174.5
[M+Na-2H]- 299.105346 167.2
[M]+ 278.13013142 159.5
[M]- 278.13122858 159.5
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.