CID 133685594

(2e)-3-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)prop-2-enal

Structural Information

Molecular Formula
C12H12O3
SMILES
C1COC2=C(C=C(C=C2)/C=C/C=O)OC1
InChI
InChI=1S/C12H12O3/c13-6-1-3-10-4-5-11-12(9-10)15-8-2-7-14-11/h1,3-6,9H,2,7-8H2/b3-1+
InChIKey
MDXZXXPQOSWOGV-HNQUOIGGSA-N
Compound name
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 144.8
[M+Na]+ 227.06786 155.8
[M+NH4]+ 222.11246 152.3
[M+K]+ 243.04180 151.0
[M-H]- 203.07136 148.9
[M+Na-2H]- 225.05331 149.4
[M]+ 204.07809 147.6
[M]- 204.07919 147.6
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.