CID 454839

Chembl174364

Structural Information

Molecular Formula
C16H14Cl2N2O2
SMILES
CC1=C(NC(=O)C(=C1)CCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C16H14Cl2N2O2/c1-8-7-10(16(21)19-9(8)2)3-6-13-20-14-11(17)4-5-12(18)15(14)22-13/h4-5,7H,3,6H2,1-2H3,(H,19,21)
InChIKey
YTGFGCMQIQOFQF-UHFFFAOYSA-N
Compound name
3-[2-(4,7-dichloro-1,3-benzoxazol-2-yl)ethyl]-5,6-dimethyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.04324 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05052 175.0
[M+Na]+ 359.03246 189.3
[M-H]- 335.03596 180.1
[M+NH4]+ 354.07706 189.3
[M+K]+ 375.00640 182.0
[M+H-H2O]+ 319.04050 167.9
[M+HCOO]- 381.04144 186.0
[M+CH3COO]- 395.05709 187.1
[M+Na-2H]- 357.01791 177.3
[M]+ 336.04269 183.1
[M]- 336.04379 183.1
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

No patent data available for this compound.