CID 2735876

4-(1h-pyrazol-3-yl)benzonitrile

Structural Information

Molecular Formula
C10H7N3
SMILES
C1=CC(=CC=C1C#N)C2=CC=NN2
InChI
InChI=1S/C10H7N3/c11-7-8-1-3-9(4-2-8)10-5-6-12-13-10/h1-6H,(H,12,13)
InChIKey
KBVIWLGAVURNLR-UHFFFAOYSA-N
Compound name
4-(1H-pyrazol-5-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

169.064 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.07128 136.2
[M+Na]+ 192.05322 146.8
[M-H]- 168.05672 137.7
[M+NH4]+ 187.09782 152.6
[M+K]+ 208.02716 141.4
[M+H-H2O]+ 152.06126 121.4
[M+HCOO]- 214.06220 154.7
[M+CH3COO]- 228.07785 147.6
[M+Na-2H]- 190.03867 141.9
[M]+ 169.06345 129.0
[M]- 169.06455 129.0
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