CID 491451

1-(phenyl)-3-(2,3-dimethoxyphenyl)-3-malonomethyl-propanone

Structural Information

Molecular Formula
C20H18N2O3
SMILES
COC1=CC=CC(=C1OC)C(CC(=O)C2=CC=CC=C2)C(C#N)C#N
InChI
InChI=1S/C20H18N2O3/c1-24-19-10-6-9-16(20(19)25-2)17(15(12-21)13-22)11-18(23)14-7-4-3-5-8-14/h3-10,15,17H,11H2,1-2H3
InChIKey
NHOWEFGMMPZXPM-UHFFFAOYSA-N
Compound name
2-[1-(2,3-dimethoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.13174 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13902 187.1
[M+Na]+ 357.12096 195.5
[M-H]- 333.12446 190.9
[M+NH4]+ 352.16556 195.4
[M+K]+ 373.09490 189.9
[M+H-H2O]+ 317.12900 170.2
[M+HCOO]- 379.12994 197.2
[M+CH3COO]- 393.14559 234.1
[M+Na-2H]- 355.10641 184.8
[M]+ 334.13119 180.6
[M]- 334.13229 180.6
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

No patent data available for this compound.