CID 453445

135560-41-7

Structural Information

Molecular Formula
C17H16Cl2N2O2
SMILES
CCC1=C(NC(=O)C(=C1)CCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C17H16Cl2N2O2/c1-3-10-8-11(17(22)20-9(10)2)4-7-14-21-15-12(18)5-6-13(19)16(15)23-14/h5-6,8H,3-4,7H2,1-2H3,(H,20,22)
InChIKey
AFMYOEOCOWXZLE-UHFFFAOYSA-N
Compound name
3-[2-(4,7-dichloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

350.05887 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06615 179.7
[M+Na]+ 373.04809 193.5
[M-H]- 349.05159 184.5
[M+NH4]+ 368.09269 193.4
[M+K]+ 389.02203 186.0
[M+H-H2O]+ 333.05613 172.3
[M+HCOO]- 395.05707 190.3
[M+CH3COO]- 409.07272 191.3
[M+Na-2H]- 371.03354 181.4
[M]+ 350.05832 188.1
[M]- 350.05942 188.1
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

patents stripe