CID 4961272

3-(1h-imidazol-1-yl)benzonitrile

Structural Information

Molecular Formula
C10H7N3
SMILES
C1=CC(=CC(=C1)N2C=CN=C2)C#N
InChI
InChI=1S/C10H7N3/c11-7-9-2-1-3-10(6-9)13-5-4-12-8-13/h1-6,8H
InChIKey
WTSYEEOMLMUPSN-UHFFFAOYSA-N
Compound name
3-imidazol-1-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

169.064 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.071276 134.8
[M+Na]+ 192.053218 145.8
[M-H]- 168.056724 137.4
[M+NH4]+ 187.097823 151.8
[M+K]+ 208.027158 141.1
[M+H-H2O]+ 152.061260 119.6
[M+HCOO]- 214.062201 154.5
[M+CH3COO]- 228.077851 146.8
[M+Na-2H]- 190.038666 140.9
[M]+ 169.06345142 129.2
[M]- 169.06454858 129.2
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