CID 1544127

476485-88-8

Structural Information

Molecular Formula
C21H23ClN4OS
SMILES
CCN(CC)C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)C)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H23ClN4OS/c1-4-25(5-2)19(27)14-28-21-24-23-20(16-8-10-17(22)11-9-16)26(21)18-12-6-15(3)7-13-18/h6-13H,4-5,14H2,1-3H3
InChIKey
AFKDBTSHARUGGC-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1281 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13538 198.7
[M+Na]+ 437.11732 207.5
[M-H]- 413.12082 206.4
[M+NH4]+ 432.16192 209.0
[M+K]+ 453.09126 200.5
[M+H-H2O]+ 397.12536 188.5
[M+HCOO]- 459.12630 210.2
[M+CH3COO]- 473.14195 227.6
[M+Na-2H]- 435.10277 195.7
[M]+ 414.12755 206.4
[M]- 414.12865 206.4
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.