CID 5165134

618414-95-2

Structural Information

Molecular Formula
C17H13Cl3N4OS
SMILES
CCN1C(=NN=C1SCC(=O)C2=C(C(=C(C=C2)Cl)Cl)Cl)C3=CC=CC=N3
InChI
InChI=1S/C17H13Cl3N4OS/c1-2-24-16(12-5-3-4-8-21-12)22-23-17(24)26-9-13(25)10-6-7-11(18)15(20)14(10)19/h3-8H,2,9H2,1H3
InChIKey
HGIRVWYRGNMGMM-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4-trichlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.98758 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.99486 189.7
[M+Na]+ 448.97680 201.2
[M-H]- 424.98030 193.5
[M+NH4]+ 444.02140 198.6
[M+K]+ 464.95074 193.2
[M+H-H2O]+ 408.98484 180.3
[M+HCOO]- 470.98578 189.0
[M+CH3COO]- 485.00143 198.3
[M+Na-2H]- 446.96225 186.0
[M]+ 425.98703 196.8
[M]- 425.98813 196.8
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.