CID 135457465

Ethyl (2z)-3-oxo-2-[[4-(5-oxo-4-phenyl-1h-1,2,4-triazol-3-yl)phenyl]hydrazono]butanoate

Structural Information

Molecular Formula
C20H19N5O4
SMILES
CCOC(=O)/C(=C(\C)/O)/N=NC1=CC=C(C=C1)C2=NNC(=O)N2C3=CC=CC=C3
InChI
InChI=1S/C20H19N5O4/c1-3-29-19(27)17(13(2)26)22-21-15-11-9-14(10-12-15)18-23-24-20(28)25(18)16-7-5-4-6-8-16/h4-12,26H,3H2,1-2H3,(H,24,28)/b17-13-,22-21?
InChIKey
MCRBCSJRXUDDGP-NHHDTLDSSA-N
Compound name
ethyl (Z)-3-hydroxy-2-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.1437 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15098 190.9
[M+Na]+ 416.13292 196.5
[M-H]- 392.13642 197.5
[M+NH4]+ 411.17752 198.4
[M+K]+ 432.10686 192.2
[M+H-H2O]+ 376.14096 179.6
[M+HCOO]- 438.14190 211.9
[M+CH3COO]- 452.15755 223.6
[M+Na-2H]- 414.11837 191.8
[M]+ 393.14315 192.3
[M]- 393.14425 192.3
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.