CID 11416669

3-[2-(4-chloroanilino)ethyl]-4-(p-tolyl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C17H17ClN4S
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)CCNC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H17ClN4S/c1-12-2-8-15(9-3-12)22-16(20-21-17(22)23)10-11-19-14-6-4-13(18)5-7-14/h2-9,19H,10-11H2,1H3,(H,21,23)
InChIKey
MUIDLUFIXBPSIB-UHFFFAOYSA-N
Compound name
3-[2-(4-chloroanilino)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.08624 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09352 178.5
[M+Na]+ 367.07546 189.2
[M-H]- 343.07896 183.9
[M+NH4]+ 362.12006 190.6
[M+K]+ 383.04940 179.7
[M+H-H2O]+ 327.08350 169.6
[M+HCOO]- 389.08444 190.2
[M+CH3COO]- 403.10009 188.8
[M+Na-2H]- 365.06091 178.5
[M]+ 344.08569 181.1
[M]- 344.08679 181.1
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.