CID 5932355

Ethyl acetoacetate isonicotinoylhydrazone

Structural Information

Molecular Formula
C12H15N3O3
SMILES
CCOC(=O)C/C(=N\NC(=O)C1=CC=NC=C1)/C
InChI
InChI=1S/C12H15N3O3/c1-3-18-11(16)8-9(2)14-15-12(17)10-4-6-13-7-5-10/h4-7H,3,8H2,1-2H3,(H,15,17)/b14-9-
InChIKey
KQYAFKZHQIMQMF-ZROIWOOFSA-N
Compound name
ethyl (3Z)-3-(pyridine-4-carbonylhydrazinylidene)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

249.11134 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11862 156.7
[M+Na]+ 272.10056 161.5
[M-H]- 248.10406 159.9
[M+NH4]+ 267.14516 172.1
[M+K]+ 288.07450 160.9
[M+H-H2O]+ 232.10860 148.3
[M+HCOO]- 294.10954 180.8
[M+CH3COO]- 308.12519 199.6
[M+Na-2H]- 270.08601 160.9
[M]+ 249.11079 158.6
[M]- 249.11189 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

patents stripe