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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 143.6
[M+Na]+ 227.06786 151.5
[M-H]- 203.07136 149.3
[M+NH4]+ 222.11246 162.9
[M+K]+ 243.04180 151.1
[M+H-H2O]+ 187.07590 138.5
[M+HCOO]- 249.07684 164.6
[M+CH3COO]- 263.09249 184.0
[M+Na-2H]- 225.05331 149.8
[M]+ 204.07809 146.5
[M]- 204.07919 146.5
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