CID 6859068

478256-41-6

Structural Information

Molecular Formula
C17H16N4S
SMILES
CC1=CC(=CC=C1)/C=N/N2C(=NNC2=S)C3=CC=CC(=C3)C
InChI
InChI=1S/C17H16N4S/c1-12-5-3-7-14(9-12)11-18-21-16(19-20-17(21)22)15-8-4-6-13(2)10-15/h3-11H,1-2H3,(H,20,22)/b18-11+
InChIKey
VSULKKGGVULQSM-WOJGMQOQSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.10956 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11684 172.2
[M+Na]+ 331.09878 183.2
[M-H]- 307.10228 179.3
[M+NH4]+ 326.14338 185.6
[M+K]+ 347.07272 175.2
[M+H-H2O]+ 291.10682 162.8
[M+HCOO]- 353.10776 190.3
[M+CH3COO]- 367.12341 183.6
[M+Na-2H]- 329.08423 172.9
[M]+ 308.10901 173.9
[M]- 308.11011 173.9
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.