CID 382213

Nsc669671

Structural Information

Molecular Formula
C21H28N2
SMILES
CC(C1=CC=CC=C1)NC(CC23CC4CC(C2)CC(C4)C3)C#N
InChI
InChI=1S/C21H28N2/c1-15(19-5-3-2-4-6-19)23-20(14-22)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h2-6,15-18,20,23H,7-13H2,1H3
InChIKey
ZFTNCQDAADYNFW-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-2-(1-phenylethylamino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.22525 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.23253 179.5
[M+Na]+ 331.21447 183.3
[M-H]- 307.21797 177.2
[M+NH4]+ 326.25907 198.4
[M+K]+ 347.18841 170.9
[M+H-H2O]+ 291.22251 166.3
[M+HCOO]- 353.22345 182.9
[M+CH3COO]- 367.23910 184.6
[M+Na-2H]- 329.19992 185.8
[M]+ 308.22470 172.8
[M]- 308.22580 172.8
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.