CID 20542700

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

Structural Information

Molecular Formula
C5H5N3
SMILES
C1=C(C=NN1)CC#N
InChI
InChI=1S/C5H5N3/c6-2-1-5-3-7-8-4-5/h3-4H,1H2,(H,7,8)
InChIKey
HWEJDOAPQGNKAE-UHFFFAOYSA-N
Compound name
2-(1H-pyrazol-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

107.04835 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 108.05563 118.0
[M+Na]+ 130.03757 128.0
[M-H]- 106.04107 117.1
[M+NH4]+ 125.08217 136.8
[M+K]+ 146.01151 125.8
[M+H-H2O]+ 90.045610 104.3
[M+HCOO]- 152.04655 136.7
[M+CH3COO]- 166.06220 177.5
[M+Na-2H]- 128.02302 125.0
[M]+ 107.04780 111.2
[M]- 107.04890 111.2
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

patents stripe