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]+ 129.04473 138.5
[M+Na]+ 151.02667 149.2
[M-H]- 127.03017 140.2
[M+NH4]+ 146.07127 151.9
[M+K]+ 167.00061 145.4
[M+H-H2O]+ 111.03471 123.5
[M+HCOO]- 173.03565 149.7
[M+CH3COO]- 187.05130 205.1
[M+Na-2H]- 149.01212 142.4
[M]+ 128.03690 129.9
[M]- 128.03800 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.