CID 3000439

Chembl172311

Structural Information

Molecular Formula
C17H16Cl2N2OS
SMILES
CCC1=C(NC(=S)C(=C1)CCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C17H16Cl2N2OS/c1-3-10-8-11(17(23)20-9(10)2)4-7-14-21-15-12(18)5-6-13(19)16(15)22-14/h5-6,8H,3-4,7H2,1-2H3,(H,20,23)
InChIKey
RGHSEODWAAUYRU-UHFFFAOYSA-N
Compound name
3-[2-(4,7-dichloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

366.03604 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04332 182.1
[M+Na]+ 389.02526 196.3
[M-H]- 365.02876 187.4
[M+NH4]+ 384.06986 196.1
[M+K]+ 404.99920 188.0
[M+H-H2O]+ 349.03330 176.0
[M+HCOO]- 411.03424 188.0
[M+CH3COO]- 425.04989 193.4
[M+Na-2H]- 387.01071 181.2
[M]+ 366.03549 191.3
[M]- 366.03659 191.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe