CID 454418

Bdbm1331

Structural Information

Molecular Formula
C17H17Cl2N3O2
SMILES
CCC1=C(NC(=O)C(=C1)N(C)CC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C17H17Cl2N3O2/c1-4-10-7-13(17(23)20-9(10)2)22(3)8-14-21-15-11(18)5-6-12(19)16(15)24-14/h5-7H,4,8H2,1-3H3,(H,20,23)
InChIKey
QOQOEYLFCWZWJM-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methyl-methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

365.0698 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07708 184.6
[M+Na]+ 388.05902 197.6
[M-H]- 364.06252 190.9
[M+NH4]+ 383.10362 197.9
[M+K]+ 404.03296 191.4
[M+H-H2O]+ 348.06706 176.8
[M+HCOO]- 410.06800 196.8
[M+CH3COO]- 424.08365 196.1
[M+Na-2H]- 386.04447 186.2
[M]+ 365.06925 193.8
[M]- 365.07035 193.8
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