CID 5272157

98033-91-1

Structural Information

Molecular Formula

C₂₁H₂₈N₂O₃

SMILES

CC1=NOC(=C1)CCCCCCCCOC2=CC=C(C=C2)C3=NCCO3

InChI

InChI=1S/C21H28N2O3/c1-17-16-20(26-23-17)8-6-4-2-3-5-7-14-24-19-11-9-18(10-12-19)21-22-13-15-25-21/h9-12,16H,2-8,13-15H2,1H3

InChIKey

STDMGVDSBDNJJH-UHFFFAOYSA-N

Compound name

5-[8-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]octyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 6
Patents: 356.21 Da
Monoisotopic Mass: 5.0
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]+	357.21728	187.0
[M+Na]+	379.19922	192.4
[M-H]-	355.20272	194.6
[M+NH4]+	374.24382	197.7
[M+K]+	395.17316	190.3
[M+H-H2O]+	339.20726	177.6
[M+HCOO]-	401.20820	206.6
[M+CH3COO]-	415.22385	212.7
[M+Na-2H]-	377.18467	186.8
[M]+	356.20945	193.2
[M]-	356.21055	193.2

Literature stripe

literature stripe

Patent stripe

patents stripe