CID 6444513

1-penten-3-one, 1-(1,3-benzodioxol-5-yl)-4-methyl-

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]+ 219.10158 149.1
[M+Na]+ 241.08352 156.3
[M-H]- 217.08702 154.7
[M+NH4]+ 236.12812 167.7
[M+K]+ 257.05746 156.1
[M+H-H2O]+ 201.09156 143.9
[M+HCOO]- 263.09250 168.7
[M+CH3COO]- 277.10815 187.9
[M+Na-2H]- 239.06897 153.4
[M]+ 218.09375 151.7
[M]- 218.09485 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