CID 31747

4-(1-phenethyl-3-pyrrolidinyl)-2h-1,4-benzoxazin-3(4h)-one oxalate (1:1)

Structural Information

Molecular Formula

C₂₀H₂₂N₂O₂

SMILES

C1CN(CC1N2C(=O)COC3=CC=CC=C32)CCC4=CC=CC=C4

InChI

InChI=1S/C20H22N2O2/c23-20-15-24-19-9-5-4-8-18(19)22(20)17-11-13-21(14-17)12-10-16-6-2-1-3-7-16/h1-9,17H,10-15H2

InChIKey

QRZRQHQITFEOQJ-UHFFFAOYSA-N

Compound name

4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 322.16812 Da
Monoisotopic Mass: 3.2
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]+	323.175396	177.5
[M+Na]+	345.157338	183.0
[M-H]-	321.160844	184.9
[M+NH4]+	340.201943	189.6
[M+K]+	361.131278	178.4
[M+H-H2O]+	305.165380	167.0
[M+HCOO]-	367.166321	192.8
[M+CH3COO]-	381.181971	187.0
[M+Na-2H]-	343.142786	178.8
[M]+	322.16757142	174.5
[M]-	322.16866858	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.