CID 3001613

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

Structural Information

Molecular Formula
C20H19N7OS
SMILES
CCN1C(=NNC1=S)C2=CC=C(C=C2)N=NC3=C(NN(C3=O)C4=CC=CC=C4)C
InChI
InChI=1S/C20H19N7OS/c1-3-26-18(23-24-20(26)29)14-9-11-15(12-10-14)21-22-17-13(2)25-27(19(17)28)16-7-5-4-6-8-16/h4-12,25H,3H2,1-2H3,(H,24,29)
InChIKey
ZOFIRVAZXJCPFB-UHFFFAOYSA-N
Compound name
4-[[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.13718 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.14446 196.3
[M+Na]+ 428.12640 209.0
[M-H]- 404.12990 205.9
[M+NH4]+ 423.17100 204.7
[M+K]+ 444.10034 199.6
[M+H-H2O]+ 388.13444 186.0
[M+HCOO]- 450.13538 215.7
[M+CH3COO]- 464.15103 206.6
[M+Na-2H]- 426.11185 195.4
[M]+ 405.13663 200.7
[M]- 405.13773 200.7
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.