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 221.6
[M+Na]+ 550.10752 229.2
[M-H]- 526.11102 232.0
[M+NH4]+ 545.15212 223.7
[M+K]+ 566.08146 219.5
[M+H-H2O]+ 510.11556 208.3
[M+HCOO]- 572.11650 231.5
[M+CH3COO]- 586.13215 228.1
[M+Na-2H]- 548.09297 221.2
[M]+ 527.11775 226.6
[M]- 527.11885 226.6
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.