CID 357952

1-(1-benzylpyrrolidin-3-yl)ethan-1-one

Structural Information

Molecular Formula
C13H17NO
SMILES
CC(=O)C1CCN(C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H17NO/c1-11(15)13-7-8-14(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKey
JKIQGQRVJAOUFQ-UHFFFAOYSA-N
Compound name
1-(1-benzylpyrrolidin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

203.13101 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 147.0
[M+Na]+ 226.12023 152.9
[M-H]- 202.12373 151.8
[M+NH4]+ 221.16483 166.2
[M+K]+ 242.09417 150.1
[M+H-H2O]+ 186.12827 139.6
[M+HCOO]- 248.12921 167.8
[M+CH3COO]- 262.14486 185.4
[M+Na-2H]- 224.10568 149.1
[M]+ 203.13046 144.6
[M]- 203.13156 144.6
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