CID 70034

1-phenyl-3-(1-pyrrolidinyl)-1-propanone

Structural Information

Molecular Formula
C13H17NO
SMILES
C1CCN(C1)CCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H17NO/c15-13(12-6-2-1-3-7-12)8-11-14-9-4-5-10-14/h1-3,6-7H,4-5,8-11H2
InChIKey
WRSWNYCNECGVNL-UHFFFAOYSA-N
Compound name
1-phenyl-3-pyrrolidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

41
Patents

203.13101 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.138286 147.5
[M+Na]+ 226.120228 152.3
[M-H]- 202.123734 151.9
[M+NH4]+ 221.164833 166.3
[M+K]+ 242.094168 149.6
[M+H-H2O]+ 186.128270 139.7
[M+HCOO]- 248.129211 168.2
[M+CH3COO]- 262.144861 184.3
[M+Na-2H]- 224.105676 150.2
[M]+ 203.13046142 144.7
[M]- 203.13155858 144.7
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