CID 1417559

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

Structural Information

Molecular Formula
C28H23N5O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)C5=CC=NC=C5
InChI
InChI=1S/C28H23N5O2S/c1-20-7-11-23(12-8-20)33-27(21-15-17-29-18-16-21)31-32-28(33)36-19-26(34)30-22-9-13-25(14-10-22)35-24-5-3-2-4-6-24/h2-18H,19H2,1H3,(H,30,34)
InChIKey
VXWKQTCPQMNIQF-UHFFFAOYSA-N
Compound name
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-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

493.15726 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.16454 216.8
[M+Na]+ 516.14648 223.9
[M-H]- 492.14998 227.6
[M+NH4]+ 511.19108 219.4
[M+K]+ 532.12042 214.9
[M+H-H2O]+ 476.15452 203.6
[M+HCOO]- 538.15546 231.3
[M+CH3COO]- 552.17111 223.7
[M+Na-2H]- 514.13193 216.8
[M]+ 493.15671 219.5
[M]- 493.15781 219.5
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.