CID 2043560

557752-85-9

Structural Information

Molecular Formula
C16H15ClN4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Cl)C3=CC=CS3
InChI
InChI=1S/C16H15ClN4OS2/c1-2-21-15(13-7-4-8-23-13)19-20-16(21)24-10-14(22)18-12-6-3-5-11(17)9-12/h3-9H,2,10H2,1H3,(H,18,22)
InChIKey
WRRPTRHKMHQHHA-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-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

378.03757 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04485 183.5
[M+Na]+ 401.02679 196.9
[M+NH4]+ 396.07139 191.2
[M+K]+ 417.00073 188.7
[M-H]- 377.03029 188.2
[M+Na-2H]- 399.01224 190.9
[M]+ 378.03702 187.9
[M]- 378.03812 187.9
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.