CID 6859360

4-((2-cl-3-phenyl-2-propenylidene)amino)-5-(2-furyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H11ClN4OS
SMILES
C1=CC=C(C=C1)/C=C(/C=N/N2C(=NNC2=S)C3=CC=CO3)\Cl
InChI
InChI=1S/C15H11ClN4OS/c16-12(9-11-5-2-1-3-6-11)10-17-20-14(18-19-15(20)22)13-7-4-8-21-13/h1-10H,(H,19,22)/b12-9-,17-10+
InChIKey
DFPYIYOVIRULML-CVRKYSSXSA-N
Compound name
4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

330.0342 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04148 175.8
[M+Na]+ 353.02342 187.4
[M-H]- 329.02692 184.0
[M+NH4]+ 348.06802 189.3
[M+K]+ 368.99736 180.7
[M+H-H2O]+ 313.03146 167.5
[M+HCOO]- 375.03240 190.7
[M+CH3COO]- 389.04805 187.5
[M+Na-2H]- 351.00887 175.5
[M]+ 330.03365 180.8
[M]- 330.03475 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.