CID 11292648

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

Structural Information

Molecular Formula
C17H17BrN4OS
SMILES
COC1=CC=C(C=C1)NCCC2=NNC(=S)N2C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H17BrN4OS/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
NVKUKKCFHJQZGR-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-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

404.03064 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.03792 174.6
[M+Na]+ 427.01986 187.3
[M-H]- 403.02336 182.8
[M+NH4]+ 422.06446 187.7
[M+K]+ 442.99380 172.1
[M+H-H2O]+ 387.02790 172.5
[M+HCOO]- 449.02884 189.6
[M+CH3COO]- 463.04449 186.9
[M+Na-2H]- 425.00531 177.6
[M]+ 404.03009 195.3
[M]- 404.03119 195.3
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.