CID 6453022

54546-95-1

Structural Information

Molecular Formula
C11H10O3
SMILES
C=C(CC1=CC2=C(C=C1)OCO2)C=O
InChI
InChI=1S/C11H10O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6H,1,4,7H2
InChIKey
GQPLAQHDCOTNIP-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

190.06299 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.070266 138.5
[M+Na]+ 213.052208 146.8
[M-H]- 189.055714 144.4
[M+NH4]+ 208.096813 158.3
[M+K]+ 229.026148 146.6
[M+H-H2O]+ 173.060250 133.6
[M+HCOO]- 235.061191 159.8
[M+CH3COO]- 249.076841 181.6
[M+Na-2H]- 211.037656 145.3
[M]+ 190.06244142 141.2
[M]- 190.06353858 141.2
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.