CID 3000381

Bdbm1339

Structural Information

Molecular Formula
C16H15Cl2N3OS
SMILES
CCC1=C(NC(=S)C(=C1)NCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C16H15Cl2N3OS/c1-3-9-6-12(16(23)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)22-13/h4-6,19H,3,7H2,1-2H3,(H,20,23)
InChIKey
UQMLJOLGLHVTER-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

367.03128 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.03856 182.7
[M+Na]+ 390.02050 196.4
[M-H]- 366.02400 188.1
[M+NH4]+ 385.06510 196.3
[M+K]+ 405.99444 188.2
[M+H-H2O]+ 350.02854 176.6
[M+HCOO]- 412.02948 189.9
[M+CH3COO]- 426.04513 193.8
[M+Na-2H]- 388.00595 183.0
[M]+ 367.03073 191.0
[M]- 367.03183 191.0
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