CID 3001609

(4e)-4-[[4-(4-ethyl-5-thioxo-1h-1,2,4-triazol-3-yl)phenyl]hydrazono]-2-(2-hydroxyethyl)-5-methyl-pyrazol-3-one

Structural Information

Molecular Formula
C16H19N7O2S
SMILES
CCN1C(=NNC1=S)C2=CC=C(C=C2)N=NC3=C(NN(C3=O)CCO)C
InChI
InChI=1S/C16H19N7O2S/c1-3-22-14(19-20-16(22)26)11-4-6-12(7-5-11)17-18-13-10(2)21-23(8-9-24)15(13)25/h4-7,21,24H,3,8-9H2,1-2H3,(H,20,26)
InChIKey
FOEYWBGQFHBPCH-UHFFFAOYSA-N
Compound name
4-[[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.13208 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13936 187.1
[M+Na]+ 396.12130 199.3
[M-H]- 372.12480 192.3
[M+NH4]+ 391.16590 196.5
[M+K]+ 412.09524 191.3
[M+H-H2O]+ 356.12934 177.9
[M+HCOO]- 418.13028 205.1
[M+CH3COO]- 432.14593 197.2
[M+Na-2H]- 394.10675 185.6
[M]+ 373.13153 192.1
[M]- 373.13263 192.1
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.