CID 515426

Chembl141891

Structural Information

Molecular Formula

C₁₉H₁₉Cl₂NO₃

SMILES

CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=CC=CO3)Cl

InChI

InChI=1S/C19H19Cl2NO3/c1-13-10-15(25-22-13)6-3-2-4-8-24-19-16(20)11-14(12-17(19)21)18-7-5-9-23-18/h5,7,9-12H,2-4,6,8H2,1H3

InChIKey

CCSNBWHEWTVRHT-UHFFFAOYSA-N

Compound name

5-[5-[2,6-dichloro-4-(furan-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 379.0742 Da
Monoisotopic Mass: 5.8
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]+	380.08148	190.2
[M+Na]+	402.06342	201.2
[M-H]-	378.06692	199.8
[M+NH4]+	397.10802	203.3
[M+K]+	418.03736	196.4
[M+H-H2O]+	362.07146	182.8
[M+HCOO]-	424.07240	204.2
[M+CH3COO]-	438.08805	201.9
[M+Na-2H]-	400.04887	189.9
[M]+	379.07365	201.8
[M]-	379.07475	201.8

Literature stripe

literature stripe

Patent stripe

patents stripe