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

literature stripe

Patent stripe

patents stripe