CID 4962803

4-[(pyrrolidin-1-yl)methyl]benzonitrile

Structural Information

Molecular Formula
C12H14N2
SMILES
C1CCN(C1)CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C12H14N2/c13-9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h3-6H,1-2,7-8,10H2
InChIKey
CURIZTVQZBYWBR-UHFFFAOYSA-N
Compound name
4-(pyrrolidin-1-ylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

60
Patents

186.11569 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.12297 141.7
[M+Na]+ 209.10491 150.6
[M-H]- 185.10841 145.4
[M+NH4]+ 204.14951 159.5
[M+K]+ 225.07885 145.5
[M+H-H2O]+ 169.11295 127.6
[M+HCOO]- 231.11389 159.8
[M+CH3COO]- 245.12954 152.9
[M+Na-2H]- 207.09036 145.4
[M]+ 186.11514 134.0
[M]- 186.11624 134.0
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

patents stripe