CID 1989561

577960-96-4

Structural Information

Molecular Formula
C16H14Cl2N6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)Cl)C3=NC=CN=C3
InChI
InChI=1S/C16H14Cl2N6OS/c1-2-24-15(13-8-19-5-6-20-13)22-23-16(24)26-9-14(25)21-12-7-10(17)3-4-11(12)18/h3-8H,2,9H2,1H3,(H,21,25)
InChIKey
RCINGKFGXDMUOE-UHFFFAOYSA-N
Compound name
N-(2,5-dichlorophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.03268 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.039956 187.9
[M+Na]+ 431.021898 198.7
[M-H]- 407.025404 191.6
[M+NH4]+ 426.066503 195.6
[M+K]+ 446.995838 190.6
[M+H-H2O]+ 391.029940 177.5
[M+HCOO]- 453.030881 192.7
[M+CH3COO]- 467.046531 196.6
[M+Na-2H]- 429.007346 187.3
[M]+ 408.03213142 194.1
[M]- 408.03322858 194.1
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.