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]+ 223.13288 149.4
[M+Na]+ 245.11482 156.7
[M-H]- 221.11832 153.2
[M+NH4]+ 240.15942 168.1
[M+K]+ 261.08876 155.9
[M+H-H2O]+ 205.12286 143.4
[M+HCOO]- 267.12380 171.6
[M+CH3COO]- 281.13945 192.6
[M+Na-2H]- 243.10027 151.7
[M]+ 222.12505 154.0
[M]- 222.12615 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