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]+ 205.085916 137.7
[M+Na]+ 227.067858 143.3
[M-H]- 203.071364 144.1
[M+NH4]+ 222.112463 154.0
[M+K]+ 243.041798 146.7
[M+H-H2O]+ 187.075900 133.2
[M+HCOO]- 249.076841 157.0
[M+CH3COO]- 263.092491 185.2
[M+Na-2H]- 225.053306 146.3
[M]+ 204.07809142 135.9
[M]- 204.07918858 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.