CID 84686

14906-64-0

Structural Information

Molecular Formula
C6H4N2O
SMILES
C1=CC(=C[N+](=C1)[O-])C#N
InChI
InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H
InChIKey
WOOVSQCALYYUDO-UHFFFAOYSA-N
Compound name
1-oxidopyridin-1-ium-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

188
Patents

120.032364 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.03964 121.9
[M+Na]+ 143.02158 136.5
[M+NH4]+ 138.06619 127.7
[M+K]+ 158.99552 128.9
[M-H]- 119.02509 117.7
[M+Na-2H]- 141.00703 127.3
[M]+ 120.03182 122.0
[M]- 120.03291 122.0
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