CID 9317226

1049725-57-6

Structural Information

Molecular Formula

C₁₆H₂₂ClN₃O₂

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)C(=O)CCl

InChI

InChI=1S/C16H22ClN3O2/c1-12-4-3-5-13(2)16(12)18-14(21)11-19-6-8-20(9-7-19)15(22)10-17/h3-5H,6-11H2,1-2H3,(H,18,21)

InChIKey

XMESWPVTWDPGSR-UHFFFAOYSA-N

Compound name

2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 323.14005 Da
Monoisotopic Mass: 1.8
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]+	324.147326	176.5
[M+Na]+	346.129268	181.9
[M-H]-	322.132774	179.5
[M+NH4]+	341.173873	188.5
[M+K]+	362.103208	177.0
[M+H-H2O]+	306.137310	167.8
[M+HCOO]-	368.138251	188.5
[M+CH3COO]-	382.153901	209.4
[M+Na-2H]-	344.114716	176.1
[M]+	323.13950142	175.7
[M]-	323.14059858	175.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe