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 198.1
[M+Na]+ 437.11732 206.4
[M-H]- 413.12082 204.5
[M+NH4]+ 432.16192 207.8
[M+K]+ 453.09126 198.7
[M+H-H2O]+ 397.12536 188.4
[M+HCOO]- 459.12630 208.2
[M+CH3COO]- 473.14195 206.9
[M+Na-2H]- 435.10277 194.9
[M]+ 414.12755 204.1
[M]- 414.12865 204.1
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.