CID 55254798

3-[1-(1h-imidazol-4-yl)ethyl]benzonitrile

Structural Information

Molecular Formula
C12H11N3
SMILES
CC(C1=CC=CC(=C1)C#N)C2=CN=CN2
InChI
InChI=1S/C12H11N3/c1-9(12-7-14-8-15-12)11-4-2-3-10(5-11)6-13/h2-5,7-9H,1H3,(H,14,15)
InChIKey
PFISQWLYGQGULU-UHFFFAOYSA-N
Compound name
3-[1-(1H-imidazol-5-yl)ethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.09529 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.102566 145.5
[M+Na]+ 220.084508 155.0
[M-H]- 196.088014 146.8
[M+NH4]+ 215.129113 160.8
[M+K]+ 236.058448 149.6
[M+H-H2O]+ 180.092550 130.4
[M+HCOO]- 242.093491 162.4
[M+CH3COO]- 256.109141 156.0
[M+Na-2H]- 218.069956 149.0
[M]+ 197.09474142 138.3
[M]- 197.09583858 138.3
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

No patent data available for this compound.