CID 3001605

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

Structural Information

Molecular Formula
C14H15N7OS
SMILES
CCN1C(=NNC1=S)C2=CC=C(C=C2)N=NC3=C(NNC3=O)C
InChI
InChI=1S/C14H15N7OS/c1-3-21-12(18-20-14(21)23)9-4-6-10(7-5-9)16-17-11-8(2)15-19-13(11)22/h4-7H,3H2,1-2H3,(H,20,23)(H2,15,19,22)
InChIKey
GXLICVKUTWRFGP-UHFFFAOYSA-N
Compound name
4-[[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.10587 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11315 175.4
[M+Na]+ 352.09509 188.2
[M-H]- 328.09859 180.6
[M+NH4]+ 347.13969 186.5
[M+K]+ 368.06903 179.9
[M+H-H2O]+ 312.10313 166.4
[M+HCOO]- 374.10407 194.0
[M+CH3COO]- 388.11972 186.4
[M+Na-2H]- 350.08054 175.3
[M]+ 329.10532 178.1
[M]- 329.10642 178.1
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.