CID 1417566

477329-46-7

Structural Information

Molecular Formula
C29H25N5O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)C5=CN=CC=C5
InChI
InChI=1S/C29H25N5O3S/c1-2-36-24-16-12-23(13-17-24)34-28(21-7-6-18-30-19-21)32-33-29(34)38-20-27(35)31-22-10-14-26(15-11-22)37-25-8-4-3-5-9-25/h3-19H,2,20H2,1H3,(H,31,35)
InChIKey
WWORJKDXYOAKJT-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-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

523.1678 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.17508 223.1
[M+Na]+ 546.15702 239.6
[M+NH4]+ 541.20162 228.7
[M+K]+ 562.13096 230.3
[M-H]- 522.16052 231.8
[M+Na-2H]- 544.14247 235.9
[M]+ 523.16725 228.5
[M]- 523.16835 228.5
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.