CID 9553275

478254-96-5

Structural Information

Molecular Formula
C21H15ClN4OS
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)/C=N/N3C(=NNC3=S)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H15ClN4OS/c22-17-8-5-7-16(13-17)20-24-25-21(28)26(20)23-14-15-6-4-11-19(12-15)27-18-9-2-1-3-10-18/h1-14H,(H,25,28)/b23-14+
InChIKey
FPTNJVTWBFGQFV-OEAKJJBVSA-N
Compound name
3-(3-chlorophenyl)-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

406.06552 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07280 194.0
[M+Na]+ 429.05474 211.9
[M+NH4]+ 424.09934 202.0
[M+K]+ 445.02868 201.2
[M-H]- 405.05824 201.9
[M+Na-2H]- 427.04019 206.1
[M]+ 406.06497 199.7
[M]- 406.06607 199.7
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.