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 194.7
[M+Na]+ 429.05474 205.6
[M-H]- 405.05824 204.4
[M+NH4]+ 424.09934 204.2
[M+K]+ 445.02868 195.6
[M+H-H2O]+ 389.06278 184.0
[M+HCOO]- 451.06372 208.2
[M+CH3COO]- 465.07937 204.5
[M+Na-2H]- 427.04019 195.5
[M]+ 406.06497 198.5
[M]- 406.06607 198.5
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.