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

10
Patents

216.12627 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.13355 150.0
[M+Na]+ 239.11549 159.1
[M-H]- 215.11899 152.8
[M+NH4]+ 234.16009 167.9
[M+K]+ 255.08943 153.1
[M+H-H2O]+ 199.12353 136.4
[M+HCOO]- 261.12447 166.8
[M+CH3COO]- 275.14012 195.5
[M+Na-2H]- 237.10094 153.7
[M]+ 216.12572 142.5
[M]- 216.12682 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