CID 1544136

477318-61-9

Structural Information

Molecular Formula
C29H25N5O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4)C5=CC=NC=C5
InChI
InChI=1S/C29H25N5O2S/c1-21-7-11-25(12-8-21)34-28(23-15-17-30-18-16-23)32-33-29(34)37-20-27(35)31-24-9-13-26(14-10-24)36-19-22-5-3-2-4-6-22/h2-18H,19-20H2,1H3,(H,31,35)
InChIKey
JFYWCNTYNYSCLI-UHFFFAOYSA-N
Compound name
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.17288 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.18016 220.1
[M+Na]+ 530.16210 237.1
[M+NH4]+ 525.20670 226.2
[M+K]+ 546.13604 227.3
[M-H]- 506.16560 229.2
[M+Na-2H]- 528.14755 233.3
[M]+ 507.17233 225.7
[M]- 507.17343 225.7
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.