CID 135511057

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

Structural Information

Molecular Formula
C15H17N5O3S
SMILES
CCOC(=O)/C(=C(\C)/O)/N=NC1=CC=C(C=C1)C2=NNC(=S)N2C
InChI
InChI=1S/C15H17N5O3S/c1-4-23-14(22)12(9(2)21)17-16-11-7-5-10(6-8-11)13-18-19-15(24)20(13)3/h5-8,21H,4H2,1-3H3,(H,19,24)/b12-9-,17-16?
InChIKey
DDEJZLCGEBGDCI-VNAOIOOSSA-N
Compound name
ethyl (Z)-3-hydroxy-2-[[4-(4-methyl-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

347.10522 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11250 180.5
[M+Na]+ 370.09444 187.9
[M-H]- 346.09794 184.3
[M+NH4]+ 365.13904 191.5
[M+K]+ 386.06838 183.3
[M+H-H2O]+ 330.10248 171.6
[M+HCOO]- 392.10342 196.7
[M+CH3COO]- 406.11907 214.0
[M+Na-2H]- 368.07989 178.9
[M]+ 347.10467 183.7
[M]- 347.10577 183.7
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.