CID 11394321

4-(4-chlorophenyl)-3-[2-(4-methoxyanilino)ethyl]-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C17H17ClN4OS
SMILES
COC1=CC=C(C=C1)NCCC2=NNC(=S)N2C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H17ClN4OS/c1-23-15-8-4-13(5-9-15)19-11-10-16-20-21-17(24)22(16)14-6-2-12(18)3-7-14/h2-9,19H,10-11H2,1H3,(H,21,24)
InChIKey
OHTPECKNVTYBJL-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-[2-(4-methoxyanilino)ethyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.08115 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08843 181.4
[M+Na]+ 383.07037 191.8
[M-H]- 359.07387 186.8
[M+NH4]+ 378.11497 192.7
[M+K]+ 399.04431 182.9
[M+H-H2O]+ 343.07841 172.4
[M+HCOO]- 405.07935 193.3
[M+CH3COO]- 419.09500 191.4
[M+Na-2H]- 381.05582 181.5
[M]+ 360.08060 185.3
[M]- 360.08170 185.3
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.