CID 132641

144576-50-1

Structural Information

Molecular Formula

C₁₈H₂₂N₂O₂

SMILES

CCC(CN1CCCC1)C(=O)C2=CC(=NO2)C3=CC=CC=C3

InChI

InChI=1S/C18H22N2O2/c1-2-14(13-20-10-6-7-11-20)18(21)17-12-16(19-22-17)15-8-4-3-5-9-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3

InChIKey

GUASCDJSZHYNGR-UHFFFAOYSA-N

Compound name

1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 44
Patents: 298.16812 Da
Monoisotopic Mass: 3.4
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]+	299.175396	171.9
[M+Na]+	321.157338	176.2
[M-H]-	297.160844	179.0
[M+NH4]+	316.201943	185.6
[M+K]+	337.131278	174.0
[M+H-H2O]+	281.165380	162.8
[M+HCOO]-	343.166321	190.0
[M+CH3COO]-	357.181971	202.0
[M+Na-2H]-	319.142786	170.1
[M]+	298.16757142	171.4
[M]-	298.16866858	171.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe