CID 454802

Chembl176972

Structural Information

Molecular Formula

C₁₇H₁₇ClN₂O₂

SMILES

CCC1=C(NC(=O)C(=C1)CCC2=NC3=C(O2)C=CC=C3Cl)C

InChI

InChI=1S/C17H17ClN2O2/c1-3-11-9-12(17(21)19-10(11)2)7-8-15-20-16-13(18)5-4-6-14(16)22-15/h4-6,9H,3,7-8H2,1-2H3,(H,19,21)

InChIKey

OTEQAQOANIBUPR-UHFFFAOYSA-N

Compound name

3-[2-(4-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 316.09787 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.10515	173.2
[M+Na]+	339.08709	186.0
[M-H]-	315.09059	178.6
[M+NH4]+	334.13169	187.6
[M+K]+	355.06103	179.4
[M+H-H2O]+	299.09513	165.4
[M+HCOO]-	361.09607	189.2
[M+CH3COO]-	375.11172	185.4
[M+Na-2H]-	337.07254	176.6
[M]+	316.09732	180.2
[M]-	316.09842	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe