CID 26892

Brn 2127461

Structural Information

Molecular Formula
C18H28N2
SMILES
CCCC1=CC=C(C=C1)C(CCN(C)C)(C#N)C(C)C
InChI
InChI=1S/C18H28N2/c1-6-7-16-8-10-17(11-9-16)18(14-19,15(2)3)12-13-20(4)5/h8-11,15H,6-7,12-13H2,1-5H3
InChIKey
RCEYYUXZDFAAHA-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)ethyl]-3-methyl-2-(4-propylphenyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.22525 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.23253 172.0
[M+Na]+ 295.21447 178.2
[M-H]- 271.21797 175.5
[M+NH4]+ 290.25907 187.1
[M+K]+ 311.18841 175.4
[M+H-H2O]+ 255.22251 158.5
[M+HCOO]- 317.22345 189.1
[M+CH3COO]- 331.23910 219.6
[M+Na-2H]- 293.19992 173.2
[M]+ 272.22470 169.4
[M]- 272.22580 169.4
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

No patent data available for this compound.