CID 71306095

1350475-49-8

Structural Information

Molecular Formula
C13H16N2O
SMILES
C1CN(CC1(CO)C#N)CC2=CC=CC=C2
InChI
InChI=1S/C13H16N2O/c14-9-13(11-16)6-7-15(10-13)8-12-4-2-1-3-5-12/h1-5,16H,6-8,10-11H2
InChIKey
QRYMNVQUHVGPCK-UHFFFAOYSA-N
Compound name
1-benzyl-3-(hydroxymethyl)pyrrolidine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

216.12627 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.133546 150.0
[M+Na]+ 239.115488 159.1
[M-H]- 215.118994 152.8
[M+NH4]+ 234.160093 167.9
[M+K]+ 255.089428 153.1
[M+H-H2O]+ 199.123530 136.4
[M+HCOO]- 261.124471 166.8
[M+CH3COO]- 275.140121 195.5
[M+Na-2H]- 237.100936 153.7
[M]+ 216.12572142 142.5
[M]- 216.12681858 142.5
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

patents stripe