CID 11209723

3-(2-anilinoethyl)-4-(4-chlorophenyl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C16H15ClN4S
SMILES
C1=CC=C(C=C1)NCCC2=NNC(=S)N2C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H15ClN4S/c17-12-6-8-14(9-7-12)21-15(19-20-16(21)22)10-11-18-13-4-2-1-3-5-13/h1-9,18H,10-11H2,(H,20,22)
InChIKey
MCAADPULXHUOKI-UHFFFAOYSA-N
Compound name
3-(2-anilinoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0706 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07788 173.4
[M+Na]+ 353.05982 183.7
[M-H]- 329.06332 178.6
[M+NH4]+ 348.10442 185.8
[M+K]+ 369.03376 174.4
[M+H-H2O]+ 313.06786 164.5
[M+HCOO]- 375.06880 185.5
[M+CH3COO]- 389.08445 183.8
[M+Na-2H]- 351.04527 174.6
[M]+ 330.07005 175.3
[M]- 330.07115 175.3
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.