CID 15781

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

Structural Information

Molecular Formula
C11H14O3
SMILES
CCC(=O)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3
InChIKey
SBMSBQOMJGZBRY-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

209
Patents

194.0943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.101576 140.0
[M+Na]+ 217.083518 148.4
[M-H]- 193.087024 144.1
[M+NH4]+ 212.128123 159.9
[M+K]+ 233.057458 147.6
[M+H-H2O]+ 177.091560 134.3
[M+HCOO]- 239.092501 163.9
[M+CH3COO]- 253.108151 185.7
[M+Na-2H]- 215.068966 144.7
[M]+ 194.09375142 144.5
[M]- 194.09484858 144.5
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