CID 16428321

478256-28-9

Structural Information

Molecular Formula
C17H16N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C(=C/C3=CC=CO3)/C
InChI
InChI=1S/C17H16N4OS/c1-12-5-3-6-14(9-12)16-19-20-17(23)21(16)18-11-13(2)10-15-7-4-8-22-15/h3-11H,1-2H3,(H,20,23)/b13-10+,18-11+
InChIKey
SKKZNDAQJOWAQT-HWVXOFFASA-N
Compound name
4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1045 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11178 175.4
[M+Na]+ 347.09372 189.0
[M+NH4]+ 342.13832 181.9
[M+K]+ 363.06766 183.7
[M-H]- 323.09722 180.7
[M+Na-2H]- 345.07917 182.8
[M]+ 324.10395 179.2
[M]- 324.10505 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.