CID 6446308

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

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]+ 231.10158 152.8
[M+Na]+ 253.08352 160.0
[M-H]- 229.08702 158.3
[M+NH4]+ 248.12812 171.0
[M+K]+ 269.05746 158.9
[M+H-H2O]+ 213.09156 147.6
[M+HCOO]- 275.09250 172.3
[M+CH3COO]- 289.10815 189.5
[M+Na-2H]- 251.06897 156.6
[M]+ 230.09375 155.0
[M]- 230.09485 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.