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 176.8
[M+Na]+ 347.09372 188.0
[M-H]- 323.09722 185.3
[M+NH4]+ 342.13832 190.1
[M+K]+ 363.06766 182.1
[M+H-H2O]+ 307.10176 168.4
[M+HCOO]- 369.10270 195.9
[M+CH3COO]- 383.11835 188.7
[M+Na-2H]- 345.07917 175.6
[M]+ 324.10395 181.1
[M]- 324.10505 181.1
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.