CID 53404244

4-(pyrrolidin-3-yl)benzonitrile hydrochloride

Structural Information

Molecular Formula
C11H12N2
SMILES
C1CNCC1C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H12N2/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-4,11,13H,5-6,8H2
InChIKey
BHNNXQXXZAYRIC-UHFFFAOYSA-N
Compound name
4-pyrrolidin-3-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

172.10005 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.107326 139.2
[M+Na]+ 195.089268 148.1
[M-H]- 171.092774 141.8
[M+NH4]+ 190.133873 156.9
[M+K]+ 211.063208 142.5
[M+H-H2O]+ 155.097310 125.5
[M+HCOO]- 217.098251 156.3
[M+CH3COO]- 231.113901 150.2
[M+Na-2H]- 193.074716 142.9
[M]+ 172.09950142 129.5
[M]- 172.10059858 129.5
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