CID 7164581

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

Structural Information

Molecular Formula
C10H7N3
SMILES
C1=CC(=CC(=C1)N2C=CC=N2)C#N
InChI
InChI=1S/C10H7N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H
InChIKey
KLZKYUMVLIQOFX-UHFFFAOYSA-N
Compound name
3-pyrazol-1-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

169.064 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.07128 134.8
[M+Na]+ 192.05322 145.8
[M-H]- 168.05672 137.4
[M+NH4]+ 187.09782 151.8
[M+K]+ 208.02716 141.1
[M+H-H2O]+ 152.06126 119.6
[M+HCOO]- 214.06220 154.5
[M+CH3COO]- 228.07785 146.8
[M+Na-2H]- 190.03867 140.9
[M]+ 169.06345 129.2
[M]- 169.06455 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