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]+ 281.11723 161.5
[M+Na]+ 303.09917 165.9
[M-H]- 279.10267 170.5
[M+NH4]+ 298.14377 174.3
[M+K]+ 319.07311 168.2
[M+H-H2O]+ 263.10721 155.6
[M+HCOO]- 325.10815 179.2
[M+CH3COO]- 339.12380 172.5
[M+Na-2H]- 301.08462 167.7
[M]+ 280.10940 158.6
[M]- 280.11050 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.