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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	407.072796	194.7
[M+Na]+	429.054738	205.6
[M-H]-	405.058244	204.4
[M+NH4]+	424.099343	204.2
[M+K]+	445.028678	195.6
[M+H-H2O]+	389.062780	184.0
[M+HCOO]-	451.063721	208.2
[M+CH3COO]-	465.079371	204.5
[M+Na-2H]-	427.040186	195.5
[M]+	406.06497142	198.5
[M]-	406.06606858	198.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.