CID 16428326

478256-70-1

Structural Information

Molecular Formula
C17H16N4OS2
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)SC
InChI
InChI=1S/C17H16N4OS2/c1-22-15-6-4-3-5-14(15)16-19-20-17(23)21(16)18-11-12-7-9-13(24-2)10-8-12/h3-11H,1-2H3,(H,20,23)/b18-11+
InChIKey
YONAWSHMCYTPNU-WOJGMQOQSA-N
Compound name
3-(2-methoxyphenyl)-4-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.07657 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08385 179.9
[M+Na]+ 379.06579 191.1
[M-H]- 355.06929 186.6
[M+NH4]+ 374.11039 191.7
[M+K]+ 395.03973 182.3
[M+H-H2O]+ 339.07383 171.4
[M+HCOO]- 401.07477 193.0
[M+CH3COO]- 415.09042 190.4
[M+Na-2H]- 377.05124 179.2
[M]+ 356.07602 183.8
[M]- 356.07712 183.8
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.