CID 3044526

6-chloro-2-phenyl-4-(2-(1-pyrrolidinyl)ethyl)-2h-1,4-benzoxazin-3(4h)-one monohydrochloride

Structural Information

Molecular Formula

C₂₀H₂₁ClN₂O₂

SMILES

C1CCN(C1)CCN2C3=C(C=CC(=C3)Cl)OC(C2=O)C4=CC=CC=C4

InChI

InChI=1S/C20H21ClN2O2/c21-16-8-9-18-17(14-16)23(13-12-22-10-4-5-11-22)20(24)19(25-18)15-6-2-1-3-7-15/h1-3,6-9,14,19H,4-5,10-13H2

InChIKey

DWCSNMNFVUGSGU-UHFFFAOYSA-N

Compound name

6-chloro-2-phenyl-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.12915 Da
Monoisotopic Mass: 3.9
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]+	357.136426	186.3
[M+Na]+	379.118368	193.4
[M-H]-	355.121874	193.7
[M+NH4]+	374.162973	198.1
[M+K]+	395.092308	187.3
[M+H-H2O]+	339.126410	176.1
[M+HCOO]-	401.127351	196.8
[M+CH3COO]-	415.143001	195.5
[M+Na-2H]-	377.103816	186.1
[M]+	356.12860142	185.8
[M]-	356.12969858	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.