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]+ 279.13796 163.3
[M+Na]+ 301.11990 169.0
[M-H]- 277.12340 171.5
[M+NH4]+ 296.16450 179.3
[M+K]+ 317.09384 168.4
[M+H-H2O]+ 261.12794 157.6
[M+HCOO]- 323.12888 183.1
[M+CH3COO]- 337.14453 174.5
[M+Na-2H]- 299.10535 167.2
[M]+ 278.13013 159.5
[M]- 278.13123 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.