CID 2060228

561294-87-9

Structural Information

Molecular Formula
C16H14Cl2N4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)Cl)Cl)C3=CC=CS3
InChI
InChI=1S/C16H14Cl2N4OS2/c1-2-22-15(13-4-3-5-24-13)20-21-16(22)25-9-14(23)19-12-7-10(17)6-11(18)8-12/h3-8H,2,9H2,1H3,(H,19,23)
InChIKey
WIIAIYAAWVUCHB-UHFFFAOYSA-N
Compound name
N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.9986 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.00588 190.0
[M+Na]+ 434.98782 202.4
[M-H]- 410.99132 197.5
[M+NH4]+ 430.03242 203.0
[M+K]+ 450.96176 194.3
[M+H-H2O]+ 394.99586 183.3
[M+HCOO]- 456.99680 194.8
[M+CH3COO]- 471.01245 200.3
[M+Na-2H]- 432.97327 185.8
[M]+ 411.99805 198.8
[M]- 411.99915 198.8
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.