CID 98669

1-(3,4-dimethoxyphenyl)butan-1-one

Structural Information

Molecular Formula
C12H16O3
SMILES
CCCC(=O)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C12H16O3/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h6-8H,4-5H2,1-3H3
InChIKey
VMDUYDPNEDZGBN-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

208.10994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 144.8
[M+Na]+ 231.099158 152.7
[M-H]- 207.102664 148.7
[M+NH4]+ 226.143763 164.1
[M+K]+ 247.073098 151.7
[M+H-H2O]+ 191.107200 138.8
[M+HCOO]- 253.108141 168.3
[M+CH3COO]- 267.123791 188.7
[M+Na-2H]- 229.084606 148.9
[M]+ 208.10939142 149.6
[M]- 208.11048858 149.6
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