CID 243167

3-(cyanomethyl)pyridin-1-ium-1-olate

Structural Information

Molecular Formula
C7H6N2O
SMILES
C1=CC(=C[N+](=C1)[O-])CC#N
InChI
InChI=1S/C7H6N2O/c8-4-3-7-2-1-5-9(10)6-7/h1-2,5-6H,3H2
InChIKey
OGPFILFOKYMAKO-UHFFFAOYSA-N
Compound name
2-(1-oxidopyridin-1-ium-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

134.04802 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.05530 128.0
[M+Na]+ 157.03724 138.3
[M-H]- 133.04074 128.9
[M+NH4]+ 152.08184 145.6
[M+K]+ 173.01118 131.6
[M+H-H2O]+ 117.04528 119.9
[M+HCOO]- 179.04622 147.6
[M+CH3COO]- 193.06187 176.8
[M+Na-2H]- 155.02269 136.8
[M]+ 134.04747 120.9
[M]- 134.04857 120.9
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

patents stripe