CID 5425215

Dtxsid701324385

Structural Information

Molecular Formula
C13H9ClN4OS
SMILES
C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2/N=C\C3=CC=CO3
InChI
InChI=1S/C13H9ClN4OS/c14-10-4-1-3-9(7-10)12-16-17-13(20)18(12)15-8-11-5-2-6-19-11/h1-8H,(H,17,20)/b15-8-
InChIKey
CZCTZTYYNZHVCU-NVNXTCNLSA-N
Compound name
3-(3-chlorophenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.01855 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02583 165.7
[M+Na]+ 327.00777 181.2
[M+NH4]+ 322.05237 173.4
[M+K]+ 342.98171 175.0
[M-H]- 303.01127 171.5
[M+Na-2H]- 324.99322 174.3
[M]+ 304.01800 170.3
[M]- 304.01910 170.3
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.