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]+ 205.085916 143.6
[M+Na]+ 227.067858 151.5
[M-H]- 203.071364 149.3
[M+NH4]+ 222.112463 162.9
[M+K]+ 243.041798 151.1
[M+H-H2O]+ 187.075900 138.5
[M+HCOO]- 249.076841 164.6
[M+CH3COO]- 263.092491 184.0
[M+Na-2H]- 225.053306 149.8
[M]+ 204.07809142 146.5
[M]- 204.07918858 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