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]+ 402.114976 192.6
[M+Na]+ 424.096918 201.4
[M-H]- 400.100424 199.0
[M+NH4]+ 419.141523 201.8
[M+K]+ 440.070858 194.7
[M+H-H2O]+ 384.104960 181.8
[M+HCOO]- 446.105901 203.5
[M+CH3COO]- 460.121551 201.9
[M+Na-2H]- 422.082366 191.4
[M]+ 401.10715142 199.6
[M]- 401.10824858 199.6
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.