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

89
Patents

134.04802 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.055296 128.0
[M+Na]+ 157.037238 138.3
[M-H]- 133.040744 128.9
[M+NH4]+ 152.081843 145.6
[M+K]+ 173.011178 131.6
[M+H-H2O]+ 117.045280 119.9
[M+HCOO]- 179.046221 147.6
[M+CH3COO]- 193.061871 176.8
[M+Na-2H]- 155.022686 136.8
[M]+ 134.04747142 120.9
[M]- 134.04856858 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