CID 1081380

476483-81-5

Structural Information

Molecular Formula
C19H20ClN5OS
SMILES
CCN(CC)C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Cl)C3=CC=NC=C3
InChI
InChI=1S/C19H20ClN5OS/c1-3-24(4-2)17(26)13-27-19-23-22-18(14-9-11-21-12-10-14)25(19)16-7-5-15(20)6-8-16/h5-12H,3-4,13H2,1-2H3
InChIKey
RZOHRERMOGGVJM-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1077 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11498 192.3
[M+Na]+ 424.09692 206.8
[M+NH4]+ 419.14152 199.0
[M+K]+ 440.07086 198.7
[M-H]- 400.10042 196.9
[M+Na-2H]- 422.08237 201.0
[M]+ 401.10715 196.4
[M]- 401.10825 196.4
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.