CID 129918040

3-ethynylpyridine-4-carbonitrile

Structural Information

Molecular Formula
C8H4N2
SMILES
C#CC1=C(C=CN=C1)C#N
InChI
InChI=1S/C8H4N2/c1-2-7-6-10-4-3-8(7)5-9/h1,3-4,6H
InChIKey
KIDTUTSBYBWBFP-UHFFFAOYSA-N
Compound name
3-ethynylpyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

128.03745 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.044726 138.5
[M+Na]+ 151.026668 149.2
[M-H]- 127.030174 140.2
[M+NH4]+ 146.071273 151.9
[M+K]+ 167.000608 145.4
[M+H-H2O]+ 111.034710 123.5
[M+HCOO]- 173.035651 149.7
[M+CH3COO]- 187.051301 205.1
[M+Na-2H]- 149.012116 142.4
[M]+ 128.03690142 129.9
[M]- 128.03799858 129.9
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

No patent data available for this compound.