CID 3001606

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

Structural Information

Molecular Formula
C15H15N7OS
SMILES
CC1=C(C(=O)NN1)N=NC2=CC=C(C=C2)C3=NNC(=S)N3CC=C
InChI
InChI=1S/C15H15N7OS/c1-3-8-22-13(19-21-15(22)24)10-4-6-11(7-5-10)17-18-12-9(2)16-20-14(12)23/h3-7H,1,8H2,2H3,(H,21,24)(H2,16,20,23)
InChIKey
CZIDPYTXIFMIIL-UHFFFAOYSA-N
Compound name
5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.10587 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11315 179.4
[M+Na]+ 364.09509 191.9
[M-H]- 340.09859 184.4
[M+NH4]+ 359.13969 189.9
[M+K]+ 380.06903 182.9
[M+H-H2O]+ 324.10313 170.2
[M+HCOO]- 386.10407 197.8
[M+CH3COO]- 400.11972 189.9
[M+Na-2H]- 362.08054 178.8
[M]+ 341.10532 181.7
[M]- 341.10642 181.7
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.