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

227
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 123.8
[M+Na]+ 143.02158 134.6
[M-H]- 119.02509 124.9
[M+NH4]+ 138.06619 141.9
[M+K]+ 158.99552 128.1
[M+H-H2O]+ 103.02962 115.9
[M+HCOO]- 165.03056 143.7
[M+CH3COO]- 179.04622 174.0
[M+Na-2H]- 141.00703 133.2
[M]+ 120.03182 116.5
[M]- 120.03291 116.5
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