CID 6446308

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

Structural Information

Molecular Formula
C14H14O3
SMILES
CC(=CC(=O)/C=C/C1=CC2=C(C=C1)OCO2)C
InChI
InChI=1S/C14H14O3/c1-10(2)7-12(15)5-3-11-4-6-13-14(8-11)17-9-16-13/h3-8H,9H2,1-2H3/b5-3+
InChIKey
MAUYXMGQVSFHJC-HWKANZROSA-N
Compound name
(1E)-1-(1,3-benzodioxol-5-yl)-5-methylhexa-1,4-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.0943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.101576 152.8
[M+Na]+ 253.083518 160.0
[M-H]- 229.087024 158.3
[M+NH4]+ 248.128123 171.0
[M+K]+ 269.057458 158.9
[M+H-H2O]+ 213.091560 147.6
[M+HCOO]- 275.092501 172.3
[M+CH3COO]- 289.108151 189.5
[M+Na-2H]- 251.068966 156.6
[M]+ 230.09375142 155.0
[M]- 230.09484858 155.0
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.