CID 6444513

2726-44-5

Structural Information

Molecular Formula
C13H14O3
SMILES
CC(C)C(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H14O3/c1-9(2)11(14)5-3-10-4-6-12-13(7-10)16-8-15-12/h3-7,9H,8H2,1-2H3/b5-3+
InChIKey
ADEXKEAIUZGTEJ-HWKANZROSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

218.0943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.101576 149.1
[M+Na]+ 241.083518 156.3
[M-H]- 217.087024 154.7
[M+NH4]+ 236.128123 167.7
[M+K]+ 257.057458 156.1
[M+H-H2O]+ 201.091560 143.9
[M+HCOO]- 263.092501 168.7
[M+CH3COO]- 277.108151 187.9
[M+Na-2H]- 239.068966 153.4
[M]+ 218.09375142 151.7
[M]- 218.09484858 151.7
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