CID 3706896

2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]-n-(4-phenoxyphenyl)acetamide

Structural Information

Molecular Formula
C30H26N4O2S2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C30H26N4O2S2/c1-22-12-18-27(19-13-22)37-20-28-32-33-30(34(28)24-8-4-2-5-9-24)38-21-29(35)31-23-14-16-26(17-15-23)36-25-10-6-3-7-11-25/h2-19H,20-21H2,1H3,(H,31,35)
InChIKey
QNYAVPJIHRSGQD-UHFFFAOYSA-N
Compound name
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.1497 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.15698 224.4
[M+Na]+ 561.13892 231.4
[M-H]- 537.14242 235.6
[M+NH4]+ 556.18352 227.4
[M+K]+ 577.11286 221.5
[M+H-H2O]+ 521.14696 213.1
[M+HCOO]- 583.14790 235.1
[M+CH3COO]- 597.16355 230.7
[M+Na-2H]- 559.12437 223.0
[M]+ 538.14915 228.4
[M]- 538.15025 228.4
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.