CID 3797861

321571-07-7

Structural Information

Molecular Formula
C12H14N4O4
SMILES
CCOC(=O)C1=C(NN=C1)NC=C(C#N)C(=O)OCC
InChI
InChI=1S/C12H14N4O4/c1-3-19-11(17)8(5-13)6-14-10-9(7-15-16-10)12(18)20-4-2/h6-7H,3-4H2,1-2H3,(H2,14,15,16)
InChIKey
GMGGKDVJSPDXNB-UHFFFAOYSA-N
Compound name
ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1015 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.108776 162.6
[M+Na]+ 301.090718 169.1
[M-H]- 277.094224 161.2
[M+NH4]+ 296.135323 174.4
[M+K]+ 317.064658 167.6
[M+H-H2O]+ 261.098760 147.3
[M+HCOO]- 323.099701 178.5
[M+CH3COO]- 337.115351 207.5
[M+Na-2H]- 299.076166 162.5
[M]+ 278.10095142 158.6
[M]- 278.10204858 158.6
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.