CID 6879376

4-((4-chlorobenzylidene)amino)-5-(2-methoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C16H13ClN4OS
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClN4OS/c1-22-14-5-3-2-4-13(14)15-19-20-16(23)21(15)18-10-11-6-8-12(17)9-7-11/h2-10H,1H3,(H,20,23)/b18-10+
InChIKey
ZCJNEOPIMSXRIW-VCHYOVAHSA-N
Compound name
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.04987 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05715 178.0
[M+Na]+ 367.03909 189.6
[M-H]- 343.04259 185.0
[M+NH4]+ 362.08369 190.6
[M+K]+ 383.01303 181.2
[M+H-H2O]+ 327.04713 168.8
[M+HCOO]- 389.04807 191.8
[M+CH3COO]- 403.06372 189.1
[M+Na-2H]- 365.02454 178.7
[M]+ 344.04932 182.5
[M]- 344.05042 182.5
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.