CID 767036

Brn 3622600

Structural Information

Molecular Formula
C17H16O4
SMILES
COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)OCCCO3
InChI
InChI=1S/C17H16O4/c1-19-14-6-3-12(4-7-14)17(18)13-5-8-15-16(11-13)21-10-2-9-20-15/h3-8,11H,2,9-10H2,1H3
InChIKey
GFEQLTPWWIGBNK-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.10486 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.112136 160.5
[M+Na]+ 307.094078 165.7
[M-H]- 283.097584 170.0
[M+NH4]+ 302.138683 173.4
[M+K]+ 323.068018 169.6
[M+H-H2O]+ 267.102120 154.6
[M+HCOO]- 329.103061 178.5
[M+CH3COO]- 343.118711 172.0
[M+Na-2H]- 305.079526 166.7
[M]+ 284.10431142 159.8
[M]- 284.10540858 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.