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 137.7
[M+Na]+ 227.06786 143.3
[M-H]- 203.07136 144.1
[M+NH4]+ 222.11246 154.0
[M+K]+ 243.04180 146.7
[M+H-H2O]+ 187.07590 133.2
[M+HCOO]- 249.07684 157.0
[M+CH3COO]- 263.09249 185.2
[M+Na-2H]- 225.05331 146.3
[M]+ 204.07809 135.9
[M]- 204.07919 135.9
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.