CID 6879602

478256-37-0

Structural Information

Molecular Formula
C22H18N4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H18N4S/c1-16-6-5-9-20(14-16)21-24-25-22(27)26(21)23-15-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-15H,1H3,(H,25,27)/b23-15+
InChIKey
TWROAUFTYCOJOS-HZHRSRAPSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1252 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13248 188.9
[M+Na]+ 393.11442 199.2
[M-H]- 369.11792 198.7
[M+NH4]+ 388.15902 199.2
[M+K]+ 409.08836 189.3
[M+H-H2O]+ 353.12246 178.1
[M+HCOO]- 415.12340 206.7
[M+CH3COO]- 429.13905 199.1
[M+Na-2H]- 391.09987 189.6
[M]+ 370.12465 189.6
[M]- 370.12575 189.6
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.