CID 79

3-cyanopyridine

Structural Information

Molecular Formula
C6H4N2
SMILES
C1=CC(=CN=C1)C#N
InChI
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
InChIKey
GZPHSAQLYPIAIN-UHFFFAOYSA-N
Compound name
pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

96
References

15676
Patents

104.037445 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.04472 117.2
[M+Na]+ 127.02666 127.7
[M-H]- 103.03017 119.2
[M+NH4]+ 122.07127 136.6
[M+K]+ 143.00060 125.5
[M+H-H2O]+ 87.034705 104.6
[M+HCOO]- 149.03565 137.7
[M+CH3COO]- 163.05130 180.0
[M+Na-2H]- 125.01211 126.5
[M]+ 104.03690 111.5
[M]- 104.03799 111.5
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

patents stripe