CID 5879487

Ns00097979

Structural Information

Molecular Formula
C12H12N2O4
SMILES
CCOC(=O)/C(=C/1\C(=CC=CN1)OC(=O)C)/C#N
InChI
InChI=1S/C12H12N2O4/c1-3-17-12(16)9(7-13)11-10(18-8(2)15)5-4-6-14-11/h4-6,14H,3H2,1-2H3/b11-9+
InChIKey
UCXXBHVCJSSCAR-PKNBQFBNSA-N
Compound name
ethyl (2E)-2-(3-acetyloxy-1H-pyridin-2-ylidene)-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07971 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 155.6
[M+Na]+ 271.068928 163.0
[M-H]- 247.072434 155.7
[M+NH4]+ 266.113533 168.7
[M+K]+ 287.042868 160.8
[M+H-H2O]+ 231.076970 142.1
[M+HCOO]- 293.077911 170.2
[M+CH3COO]- 307.093561 200.8
[M+Na-2H]- 269.054376 156.3
[M]+ 248.07916142 150.3
[M]- 248.08025858 150.3
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

No patent data available for this compound.