CID 609452

1-(4,5-dimethoxy-2-methylphenyl)but-2-en-1-one

Structural Information

Molecular Formula
C13H16O3
SMILES
CC=CC(=O)C1=CC(=C(C=C1C)OC)OC
InChI
InChI=1S/C13H16O3/c1-5-6-11(14)10-8-13(16-4)12(15-3)7-9(10)2/h5-8H,1-4H3
InChIKey
KOWZBVFGLGGOHC-UHFFFAOYSA-N
Compound name
1-(4,5-dimethoxy-2-methylphenyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 147.0
[M+Na]+ 243.099158 155.8
[M-H]- 219.102664 151.2
[M+NH4]+ 238.143763 166.2
[M+K]+ 259.073098 154.0
[M+H-H2O]+ 203.107200 141.2
[M+HCOO]- 265.108141 170.4
[M+CH3COO]- 279.123791 191.4
[M+Na-2H]- 241.084606 150.0
[M]+ 220.10939142 151.8
[M]- 220.11048858 151.8
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.