CID 116914

1-(2-(2-cyano-1-oxoethoxy)ethyl)pyridinium, chloride

Structural Information

Molecular Formula
C10H11N2O2
SMILES
C1=CC=[N+](C=C1)CCOC(=O)CC#N
InChI
InChI=1S/C10H11N2O2/c11-5-4-10(13)14-9-8-12-6-2-1-3-7-12/h1-3,6-7H,4,8-9H2/q+1
InChIKey
BZSMSRTWUBDLKV-UHFFFAOYSA-N
Compound name
2-pyridin-1-ium-1-ylethyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

191.08205 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.089326 142.7
[M+Na]+ 214.071268 151.5
[M-H]- 190.074774 144.4
[M+NH4]+ 209.115873 158.5
[M+K]+ 230.045208 144.3
[M+H-H2O]+ 174.079310 131.5
[M+HCOO]- 236.080251 161.4
[M+CH3COO]- 250.095901 187.6
[M+Na-2H]- 212.056716 150.5
[M]+ 191.08150142 138.3
[M]- 191.08259858 138.3
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