CID 515337

Chembl6595

Structural Information

Molecular Formula

C₂₀H₂₄N₂O₃

SMILES

CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NC(=C(O3)C)C

InChI

InChI=1S/C20H24N2O3/c1-14-13-19(25-22-14)7-5-4-6-12-23-18-10-8-17(9-11-18)20-21-15(2)16(3)24-20/h8-11,13H,4-7,12H2,1-3H3

InChIKey

LHLWZXSMKWZJOR-UHFFFAOYSA-N

Compound name

4,5-dimethyl-2-[4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-1,3-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 340.17868 Da
Monoisotopic Mass: 4.7
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]+	341.18596	181.5
[M+Na]+	363.16790	191.2
[M-H]-	339.17140	191.0
[M+NH4]+	358.21250	193.7
[M+K]+	379.14184	189.0
[M+H-H2O]+	323.17594	173.0
[M+HCOO]-	385.17688	204.2
[M+CH3COO]-	399.19253	211.6
[M+Na-2H]-	361.15335	182.3
[M]+	340.17813	191.1
[M]-	340.17923	191.1

Literature stripe

literature stripe

Patent stripe

patents stripe