CID 9636168

478255-90-2

Structural Information

Molecular Formula
C22H18N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C22H18N4OS/c1-16-7-5-9-18(13-16)21-24-25-22(28)26(21)23-15-17-8-6-12-20(14-17)27-19-10-3-2-4-11-19/h2-15H,1H3,(H,25,28)/b23-15+
InChIKey
CAGCNNPRYJAHEU-HZHRSRAPSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.12012 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.127396 192.2
[M+Na]+ 409.109338 202.1
[M-H]- 385.112844 202.0
[M+NH4]+ 404.153943 201.6
[M+K]+ 425.083278 192.9
[M+H-H2O]+ 369.117380 181.2
[M+HCOO]- 431.118321 210.1
[M+CH3COO]- 445.133971 202.1
[M+Na-2H]- 407.094786 193.0
[M]+ 386.11957142 194.1
[M]- 386.12066858 194.1
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.