CID 5275482

2-[[5-[1-(4-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-n-thiazol-2-yl-acetamide

Structural Information

Molecular Formula
C21H18ClN5O2S2
SMILES
CC(C1=NN=C(N1C2=CC=CC=C2)SCC(=O)NC3=NC=CS3)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H18ClN5O2S2/c1-14(29-17-9-7-15(22)8-10-17)19-25-26-21(27(19)16-5-3-2-4-6-16)31-13-18(28)24-20-23-11-12-30-20/h2-12,14H,13H2,1H3,(H,23,24,28)
InChIKey
NSQLTXFKKTYBBP-UHFFFAOYSA-N
Compound name
2-[[5-[1-(4-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.05905 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.06633 202.9
[M+Na]+ 494.04827 213.2
[M-H]- 470.05177 212.5
[M+NH4]+ 489.09287 211.0
[M+K]+ 510.02221 205.6
[M+H-H2O]+ 454.05631 194.5
[M+HCOO]- 516.05725 211.0
[M+CH3COO]- 530.07290 211.9
[M+Na-2H]- 492.03372 200.2
[M]+ 471.05850 211.3
[M]- 471.05960 211.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.