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

30
Patents

107.04835 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 108.055626 118.0
[M+Na]+ 130.037568 128.0
[M-H]- 106.041074 117.1
[M+NH4]+ 125.082173 136.8
[M+K]+ 146.011508 125.8
[M+H-H2O]+ 90.045610 104.3
[M+HCOO]- 152.046551 136.7
[M+CH3COO]- 166.062201 177.5
[M+Na-2H]- 128.023016 125.0
[M]+ 107.04780142 111.2
[M]- 107.04889858 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