CID 5759260

Brn 5578898

Structural Information

Molecular Formula
C18H16O3
SMILES
C1COC2=C(C=C(C=C2)C(=O)/C=C/C3=CC=CC=C3)OC1
InChI
InChI=1S/C18H16O3/c19-16(9-7-14-5-2-1-3-6-14)15-8-10-17-18(13-15)21-12-4-11-20-17/h1-3,5-10,13H,4,11-12H2/b9-7+
InChIKey
OLJNFPBUBSDEIS-VQHVLOKHSA-N
Compound name
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.10995 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 168.1
[M+Na]+ 303.09917 180.3
[M+NH4]+ 298.14377 175.6
[M+K]+ 319.07311 174.2
[M-H]- 279.10267 174.4
[M+Na-2H]- 301.08462 174.4
[M]+ 280.10940 171.7
[M]- 280.11050 171.7
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.