CID 26422

1-(3,4-dimethoxyphenyl)-2-methyl-1-propanone

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)C(=O)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3
InChIKey
FGVRUUHJVIWSEN-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

97
Patents

208.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 144.6
[M+Na]+ 231.09916 152.3
[M-H]- 207.10266 148.6
[M+NH4]+ 226.14376 163.9
[M+K]+ 247.07310 151.8
[M+H-H2O]+ 191.10720 138.8
[M+HCOO]- 253.10814 167.1
[M+CH3COO]- 267.12379 189.6
[M+Na-2H]- 229.08461 147.5
[M]+ 208.10939 148.9
[M]- 208.11049 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe