CID 135461324

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

Structural Information

Molecular Formula
C16H19N5O3S
SMILES
CCN1C(=NNC1=S)C2=CC=C(C=C2)N=N/C(=C(/C)\O)/C(=O)OCC
InChI
InChI=1S/C16H19N5O3S/c1-4-21-14(19-20-16(21)25)11-6-8-12(9-7-11)17-18-13(10(3)22)15(23)24-5-2/h6-9,22H,4-5H2,1-3H3,(H,20,25)/b13-10-,18-17?
InChIKey
VSYVQHPBZJPLQC-FWPNEJFGSA-N
Compound name
ethyl (Z)-2-[[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-3-hydroxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.12085 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12813 184.7
[M+Na]+ 384.11007 191.6
[M-H]- 360.11357 188.3
[M+NH4]+ 379.15467 195.1
[M+K]+ 400.08401 186.9
[M+H-H2O]+ 344.11811 175.6
[M+HCOO]- 406.11905 200.6
[M+CH3COO]- 420.13470 216.9
[M+Na-2H]- 382.09552 182.7
[M]+ 361.12030 188.2
[M]- 361.12140 188.2
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.