CID 454824

Chembl176637

Structural Information

Molecular Formula
C16H14Cl2N2O4S
SMILES
CCC1=C(NC(=O)C(=C1)S(=O)(=O)CC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C16H14Cl2N2O4S/c1-3-9-6-12(16(21)19-8(9)2)25(22,23)7-13-20-14-10(17)4-5-11(18)15(14)24-13/h4-6H,3,7H2,1-2H3,(H,19,21)
InChIKey
PUZKWXILSRLVLO-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylsulfonyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

400.00513 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.01241 187.8
[M+Na]+ 422.99435 202.3
[M-H]- 398.99785 194.0
[M+NH4]+ 418.03895 200.1
[M+K]+ 438.96829 195.7
[M+H-H2O]+ 383.00239 182.3
[M+HCOO]- 445.00333 193.5
[M+CH3COO]- 459.01898 213.6
[M+Na-2H]- 420.97980 189.1
[M]+ 400.00458 199.0
[M]- 400.00568 199.0
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