CID 3065420

Brn 5117489

Structural Information

Molecular Formula
C16H14ClN3O2S
SMILES
COC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H14ClN3O2S/c1-21-13-6-8-14(9-7-13)22-10-15-18-19-16(23)20(15)12-4-2-11(17)3-5-12/h2-9H,10H2,1H3,(H,19,23)
InChIKey
XSOFZLWAASTXMD-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.04953 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05681 178.4
[M+Na]+ 370.03875 194.6
[M+NH4]+ 365.08335 185.9
[M+K]+ 386.01269 185.9
[M-H]- 346.04225 182.6
[M+Na-2H]- 368.02420 187.0
[M]+ 347.04898 182.7
[M]- 347.05008 182.7
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.