CID 5759260

111039-00-0

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]+ 281.117226 161.5
[M+Na]+ 303.099168 165.9
[M-H]- 279.102674 170.5
[M+NH4]+ 298.143773 174.3
[M+K]+ 319.073108 168.2
[M+H-H2O]+ 263.107210 155.6
[M+HCOO]- 325.108151 179.2
[M+CH3COO]- 339.123801 172.5
[M+Na-2H]- 301.084616 167.7
[M]+ 280.10940142 158.6
[M]- 280.11049858 158.6
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.