CID 5462733

10354-27-5

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

CCC(=O)/C=C/C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C12H12O3/c1-2-10(13)5-3-9-4-6-11-12(7-9)15-8-14-11/h3-7H,2,8H2,1H3/b5-3+

InChIKey

HIHLSOAEMNBULL-HWKANZROSA-N

Compound name

(E)-1-(1,3-benzodioxol-5-yl)pent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 204.07864 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.08592	143.4
[M+Na]+	227.06786	155.3
[M+NH4]+	222.11246	151.5
[M+K]+	243.04180	151.5
[M-H]-	203.07136	147.2
[M+Na-2H]-	225.05331	147.0
[M]+	204.07809	146.1
[M]-	204.07919	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe