CID 1051912

849029-69-2

Structural Information

Molecular Formula
C21H23ClN4OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(C)C)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H23ClN4OS/c1-4-26-20(16-6-5-7-17(22)12-16)24-25-21(26)28-13-19(27)23-18-10-8-15(9-11-18)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,23,27)
InChIKey
PQLPMIKCKLPUOZ-UHFFFAOYSA-N
Compound name
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1281 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13538 199.0
[M+Na]+ 437.11732 213.1
[M+NH4]+ 432.16192 205.8
[M+K]+ 453.09126 204.7
[M-H]- 413.12082 203.8
[M+Na-2H]- 435.10277 206.7
[M]+ 414.12755 203.1
[M]- 414.12865 203.1
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.