CID 6434534

1-hexen-3-one, 1-(1,3-benzodioxol-5-yl)-

Structural Information

Molecular Formula
C13H14O3
SMILES
CCCC(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H14O3/c1-2-3-11(14)6-4-10-5-7-12-13(8-10)16-9-15-12/h4-8H,2-3,9H2,1H3/b6-4+
InChIKey
JZZYAPMXSFSFKU-GQCTYLIASA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)hex-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.101576 148.5
[M+Na]+ 241.083518 156.0
[M-H]- 217.087024 154.0
[M+NH4]+ 236.128123 167.2
[M+K]+ 257.057458 155.3
[M+H-H2O]+ 201.091560 143.2
[M+HCOO]- 263.092501 169.1
[M+CH3COO]- 277.108151 187.0
[M+Na-2H]- 239.068966 154.1
[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

No patent data available for this compound.