CID 135651127

478255-03-7

Structural Information

Molecular Formula
C16H13ClN4O2S
SMILES
COC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C16H13ClN4O2S/c1-23-14-7-10(5-6-13(14)22)9-18-21-15(19-20-16(21)24)11-3-2-4-12(17)8-11/h2-9,22H,1H3,(H,20,24)/b18-9+
InChIKey
HSMDYXUOHMYWBJ-GIJQJNRQSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.04477 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05205 182.1
[M+Na]+ 383.03399 197.4
[M+NH4]+ 378.07859 188.8
[M+K]+ 399.00793 189.3
[M-H]- 359.03749 186.4
[M+Na-2H]- 381.01944 190.1
[M]+ 360.04422 186.2
[M]- 360.04532 186.2
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.