CID 28276218

3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanal

Structural Information

Molecular Formula
C11H12O3
SMILES
C1COC2=C(O1)C=CC(=C2)CCC=O
InChI
InChI=1S/C11H12O3/c12-5-1-2-9-3-4-10-11(8-9)14-7-6-13-10/h3-5,8H,1-2,6-7H2
InChIKey
FEGFSKLDRDANMP-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

192.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 138.3
[M+Na]+ 215.06786 145.7
[M-H]- 191.07136 143.8
[M+NH4]+ 210.11246 156.3
[M+K]+ 231.04180 145.9
[M+H-H2O]+ 175.07590 132.2
[M+HCOO]- 237.07684 158.3
[M+CH3COO]- 251.09249 182.0
[M+Na-2H]- 213.05331 147.9
[M]+ 192.07809 140.1
[M]- 192.07919 140.1
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

patents stripe