CID 3015370

27339-25-9

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC(C)C(CCC=O)(C#N)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C16H21NO3/c1-12(2)16(11-17,8-5-9-18)13-6-7-14(19-3)15(10-13)20-4/h6-7,9-10,12H,5,8H2,1-4H3
InChIKey
WANYSCJGLCSVDW-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

275.15213 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 165.7
[M+Na]+ 298.141348 174.3
[M-H]- 274.144854 168.8
[M+NH4]+ 293.185953 180.6
[M+K]+ 314.115288 171.8
[M+H-H2O]+ 258.149390 153.0
[M+HCOO]- 320.150331 183.0
[M+CH3COO]- 334.165981 212.4
[M+Na-2H]- 296.126796 168.1
[M]+ 275.15158142 165.7
[M]- 275.15267858 165.7
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