CID 84684

14906-59-3

Structural Information

Molecular Formula
C6H4N2O
SMILES
C1=C[N+](=CC=C1C#N)[O-]
InChI
InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H
InChIKey
QNCSFBSIWVBTHE-UHFFFAOYSA-N
Compound name
1-oxidopyridin-1-ium-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

278
Patents

120.032364 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.039640 123.8
[M+Na]+ 143.021582 134.6
[M-H]- 119.025088 124.9
[M+NH4]+ 138.066187 141.9
[M+K]+ 158.995522 128.1
[M+H-H2O]+ 103.029624 115.9
[M+HCOO]- 165.030565 143.7
[M+CH3COO]- 179.046215 174.0
[M+Na-2H]- 141.007030 133.2
[M]+ 120.03181542 116.5
[M]- 120.03291258 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