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 195.4
[M-H]- 377.03029 191.3
[M+NH4]+ 396.07139 197.3
[M+K]+ 417.00073 187.9
[M+H-H2O]+ 361.03483 176.3
[M+HCOO]- 423.03577 193.6
[M+CH3COO]- 437.05142 194.5
[M+Na-2H]- 399.01224 180.7
[M]+ 378.03702 191.3
[M]- 378.03812 191.3
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.