CID 11461950

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

Structural Information

Molecular Formula
C18H20N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)CCNC3=CC=C(C=C3)OC
InChI
InChI=1S/C18H20N4OS/c1-13-3-7-15(8-4-13)22-17(20-21-18(22)24)11-12-19-14-5-9-16(23-2)10-6-14/h3-10,19H,11-12H2,1-2H3,(H,21,24)
InChIKey
APGZQOJQCWCOOC-UHFFFAOYSA-N
Compound name
3-[2-(4-methoxyanilino)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

340.13577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14305 179.4
[M+Na]+ 363.12499 188.8
[M-H]- 339.12849 184.9
[M+NH4]+ 358.16959 190.7
[M+K]+ 379.09893 180.9
[M+H-H2O]+ 323.13303 169.9
[M+HCOO]- 385.13397 195.7
[M+CH3COO]- 399.14962 189.5
[M+Na-2H]- 361.11044 179.6
[M]+ 340.13522 181.7
[M]- 340.13632 181.7
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.