CID 11381812

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

Structural Information

Molecular Formula
C17H18N4OS
SMILES
COC1=CC=C(C=C1)NCCC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C17H18N4OS/c1-22-15-9-7-13(8-10-15)18-12-11-16-19-20-17(23)21(16)14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3,(H,20,23)
InChIKey
ZIRIFDSQNAHVAB-UHFFFAOYSA-N
Compound name
3-[2-(4-methoxyanilino)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.12012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12740 174.3
[M+Na]+ 349.10934 183.4
[M-H]- 325.11284 179.6
[M+NH4]+ 344.15394 185.9
[M+K]+ 365.08328 175.7
[M+H-H2O]+ 309.11738 164.8
[M+HCOO]- 371.11832 191.1
[M+CH3COO]- 385.13397 184.6
[M+Na-2H]- 347.09479 175.8
[M]+ 326.11957 175.9
[M]- 326.12067 175.9
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.