CID 466877

Methyl 3-acetyl-4-cyano-4h-pyridine-1-carboxylate

Structural Information

Molecular Formula
C10H10N2O3
SMILES
CC(=O)C1=CN(C=CC1C#N)C(=O)OC
InChI
InChI=1S/C10H10N2O3/c1-7(13)9-6-12(10(14)15-2)4-3-8(9)5-11/h3-4,6,8H,1-2H3
InChIKey
WBARLCZWXORYHW-UHFFFAOYSA-N
Compound name
methyl 3-acetyl-4-cyano-4H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

206.06914 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.07642 142.2
[M+Na]+ 229.05836 151.7
[M-H]- 205.06186 144.3
[M+NH4]+ 224.10296 158.1
[M+K]+ 245.03230 150.3
[M+H-H2O]+ 189.06640 129.2
[M+HCOO]- 251.06734 159.4
[M+CH3COO]- 265.08299 197.4
[M+Na-2H]- 227.04381 145.1
[M]+ 206.06859 138.5
[M]- 206.06969 138.5
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

No patent data available for this compound.