CID 6880006

478255-76-4

Structural Information

Molecular Formula
C20H22N4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C20H22N4S/c1-14-6-5-7-16(12-14)18-22-23-19(25)24(18)21-13-15-8-10-17(11-9-15)20(2,3)4/h5-13H,1-4H3,(H,23,25)/b21-13+
InChIKey
GAYLXMXTUSFTES-FYJGNVAPSA-N
Compound name
4-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.15652 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.16380 187.0
[M+Na]+ 373.14574 197.1
[M-H]- 349.14924 194.0
[M+NH4]+ 368.19034 198.9
[M+K]+ 389.11968 188.9
[M+H-H2O]+ 333.15378 177.7
[M+HCOO]- 395.15472 202.6
[M+CH3COO]- 409.17037 197.3
[M+Na-2H]- 371.13119 187.1
[M]+ 350.15597 189.1
[M]- 350.15707 189.1
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.