CID 487436

Phenylalnyl-pyrrolidine-2-nitrile

Structural Information

Molecular Formula
C14H17N3O
SMILES
C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C#N
InChI
InChI=1S/C14H17N3O/c15-10-12-7-4-8-17(12)14(18)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9,16H2
InChIKey
YDVBKYKVTWRKIY-UHFFFAOYSA-N
Compound name
1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.13716 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.14444 160.5
[M+Na]+ 266.12638 167.1
[M-H]- 242.12988 163.3
[M+NH4]+ 261.17098 175.2
[M+K]+ 282.10032 162.4
[M+H-H2O]+ 226.13442 145.6
[M+HCOO]- 288.13536 176.6
[M+CH3COO]- 302.15101 205.0
[M+Na-2H]- 264.11183 160.0
[M]+ 243.13661 151.0
[M]- 243.13771 151.0
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

No patent data available for this compound.