CID 3514927

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

Structural Information

Molecular Formula
C30H26N4O4S
SMILES
COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)COC5=CC=CC=C5
InChI
InChI=1S/C30H26N4O4S/c1-36-24-18-14-23(15-19-24)34-28(20-37-25-8-4-2-5-9-25)32-33-30(34)39-21-29(35)31-22-12-16-27(17-13-22)38-26-10-6-3-7-11-26/h2-19H,20-21H2,1H3,(H,31,35)
InChIKey
VNOPMCRQAJKROY-UHFFFAOYSA-N
Compound name
2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-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

538.1675 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.17478 226.6
[M+Na]+ 561.15672 231.9
[M-H]- 537.16022 238.3
[M+NH4]+ 556.20132 228.3
[M+K]+ 577.13066 224.7
[M+H-H2O]+ 521.16476 213.2
[M+HCOO]- 583.16570 242.0
[M+CH3COO]- 597.18135 232.9
[M+Na-2H]- 559.14217 226.2
[M]+ 538.16695 231.9
[M]- 538.16805 231.9
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.