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]+ 409.03996 187.9
[M+Na]+ 431.02190 198.7
[M-H]- 407.02540 191.6
[M+NH4]+ 426.06650 195.6
[M+K]+ 446.99584 190.6
[M+H-H2O]+ 391.02994 177.5
[M+HCOO]- 453.03088 192.7
[M+CH3COO]- 467.04653 196.6
[M+Na-2H]- 429.00735 187.3
[M]+ 408.03213 194.1
[M]- 408.03323 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.