CID 200838

Brn 2809318

Structural Information

Molecular Formula
C16H24N2
SMILES
CCC(C)C(CCN(C)C)(C#N)C1=CC=CC=C1
InChI
InChI=1S/C16H24N2/c1-5-14(2)16(13-17,11-12-18(3)4)15-9-7-6-8-10-15/h6-10,14H,5,11-12H2,1-4H3
InChIKey
MVCMGQACMGHRSM-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)ethyl]-3-methyl-2-phenylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.19395 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.20123 164.7
[M+Na]+ 267.18317 170.9
[M-H]- 243.18667 168.1
[M+NH4]+ 262.22777 180.5
[M+K]+ 283.15711 168.3
[M+H-H2O]+ 227.19121 151.2
[M+HCOO]- 289.19215 182.3
[M+CH3COO]- 303.20780 213.3
[M+Na-2H]- 265.16862 167.4
[M]+ 244.19340 161.0
[M]- 244.19450 161.0
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