CID 135474645

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

Structural Information

Molecular Formula
C20H19N5O3S
SMILES
CCOC(=O)/C(=C(\C)/O)/N=NC1=CC=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C20H19N5O3S/c1-3-28-19(27)17(13(2)26)22-21-15-11-9-14(10-12-15)18-23-24-20(29)25(18)16-7-5-4-6-8-16/h4-12,26H,3H2,1-2H3,(H,24,29)/b17-13-,22-21?
InChIKey
YCEOBEFETPAUJE-NHHDTLDSSA-N
Compound name
ethyl (Z)-3-hydroxy-2-[[4-(4-phenyl-5-sulfanylidene-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

409.12085 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12813 196.3
[M+Na]+ 432.11007 202.6
[M-H]- 408.11357 202.9
[M+NH4]+ 427.15467 204.1
[M+K]+ 448.08401 196.6
[M+H-H2O]+ 392.11811 186.0
[M+HCOO]- 454.11905 212.2
[M+CH3COO]- 468.13470 224.8
[M+Na-2H]- 430.09552 195.1
[M]+ 409.12030 198.7
[M]- 409.12140 198.7
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.