CID 1978284

562805-11-2

Structural Information

Molecular Formula
C17H17ClN4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)C)C3=CC=CS3
InChI
InChI=1S/C17H17ClN4OS2/c1-3-22-16(14-5-4-8-24-14)20-21-17(22)25-10-15(23)19-13-9-12(18)7-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKey
WDMIEUFENWHBFS-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-methylphenyl)-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

392.05322 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06050 188.1
[M+Na]+ 415.04244 200.3
[M-H]- 391.04594 196.1
[M+NH4]+ 410.08704 201.7
[M+K]+ 431.01638 192.5
[M+H-H2O]+ 375.05048 181.0
[M+HCOO]- 437.05142 197.8
[M+CH3COO]- 451.06707 199.0
[M+Na-2H]- 413.02789 184.2
[M]+ 392.05267 196.7
[M]- 392.05377 196.7
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.