CID 4067612

2-(1-phenyl-1h-pyrazol-4-yl)acetonitrile

Structural Information

Molecular Formula
C11H9N3
SMILES
C1=CC=C(C=C1)N2C=C(C=N2)CC#N
InChI
InChI=1S/C11H9N3/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6H2
InChIKey
BWPUFKQLCCDCHQ-UHFFFAOYSA-N
Compound name
2-(1-phenylpyrazol-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.07965 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.086926 138.7
[M+Na]+ 206.068868 149.3
[M-H]- 182.072374 141.2
[M+NH4]+ 201.113473 155.2
[M+K]+ 222.042808 144.4
[M+H-H2O]+ 166.076910 123.4
[M+HCOO]- 228.077851 158.2
[M+CH3COO]- 242.093501 150.4
[M+Na-2H]- 204.054316 144.4
[M]+ 183.07910142 133.4
[M]- 183.08019858 133.4
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

No patent data available for this compound.