CID 1886035

476483-67-7

Structural Information

Molecular Formula
C28H22ClN5O2S
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Cl)C5=CC=NC=C5
InChI
InChI=1S/C28H22ClN5O2S/c29-22-6-10-24(11-7-22)34-27(21-14-16-30-17-15-21)32-33-28(34)37-19-26(35)31-23-8-12-25(13-9-23)36-18-20-4-2-1-3-5-20/h1-17H,18-19H2,(H,31,35)
InChIKey
OWTBTQNBBDOWIS-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-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

527.1183 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.12558 223.3
[M+Na]+ 550.10752 241.4
[M+NH4]+ 545.15212 229.9
[M+K]+ 566.08146 230.7
[M-H]- 526.11102 232.5
[M+Na-2H]- 548.09297 236.6
[M]+ 527.11775 229.4
[M]- 527.11885 229.4
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.