CID 11820719

Chembl573320

Structural Information

Molecular Formula
C18H19N3O3
SMILES
CCOC(=O)/C(=N\NC(=O)C1=CC=NC=C1)/CCC2=CC=CC=C2
InChI
InChI=1S/C18H19N3O3/c1-2-24-18(23)16(9-8-14-6-4-3-5-7-14)20-21-17(22)15-10-12-19-13-11-15/h3-7,10-13H,2,8-9H2,1H3,(H,21,22)/b20-16-
InChIKey
NZBVGWHCISCVBF-SILNSSARSA-N
Compound name
ethyl (2Z)-4-phenyl-2-(pyridine-4-carbonylhydrazinylidene)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

325.14264 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14992 177.2
[M+Na]+ 348.13186 180.5
[M-H]- 324.13536 182.9
[M+NH4]+ 343.17646 188.8
[M+K]+ 364.10580 177.9
[M+H-H2O]+ 308.13990 166.9
[M+HCOO]- 370.14084 200.6
[M+CH3COO]- 384.15649 213.4
[M+Na-2H]- 346.11731 181.0
[M]+ 325.14209 178.5
[M]- 325.14319 178.5
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.