CID 6878741

478253-82-6

Structural Information

Molecular Formula
C17H15ClN4S
SMILES
CCC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H15ClN4S/c1-2-12-7-9-13(10-8-12)11-19-22-16(20-21-17(22)23)14-5-3-4-6-15(14)18/h3-11H,2H2,1H3,(H,21,23)/b19-11+
InChIKey
LOTGNNCDFCTIFT-YBFXNURJSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0706 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07788 179.2
[M+Na]+ 365.05982 190.7
[M-H]- 341.06332 186.0
[M+NH4]+ 360.10442 192.1
[M+K]+ 381.03376 181.4
[M+H-H2O]+ 325.06786 170.0
[M+HCOO]- 387.06880 192.5
[M+CH3COO]- 401.08445 190.1
[M+Na-2H]- 363.04527 179.3
[M]+ 342.07005 182.8
[M]- 342.07115 182.8
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.