CID 49092

1-(3,4-dimethoxyphenyl)-2-methylbutan-1-one

Structural Information

Molecular Formula
C13H18O3
SMILES
CCC(C)C(=O)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C13H18O3/c1-5-9(2)13(14)10-6-7-11(15-3)12(8-10)16-4/h6-9H,5H2,1-4H3
InChIKey
UFWKGXSNLSLTRI-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-2-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

222.1256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 149.4
[M+Na]+ 245.114818 156.7
[M-H]- 221.118324 153.2
[M+NH4]+ 240.159423 168.1
[M+K]+ 261.088758 155.9
[M+H-H2O]+ 205.122860 143.4
[M+HCOO]- 267.123801 171.6
[M+CH3COO]- 281.139451 192.6
[M+Na-2H]- 243.100266 151.7
[M]+ 222.12505142 154.0
[M]- 222.12614858 154.0
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

patents stripe