CID 100732

78201-80-6

Structural Information

Molecular Formula

C₂₁H₃₃N₃O₂

SMILES

CCCCCCN1CCN(C(=O)C1=O)CC2=CC=C(C=C2)N(CC)CC

InChI

InChI=1S/C21H33N3O2/c1-4-7-8-9-14-23-15-16-24(21(26)20(23)25)17-18-10-12-19(13-11-18)22(5-2)6-3/h10-13H,4-9,14-17H2,1-3H3

InChIKey

CGAMLDQVUWMUSB-UHFFFAOYSA-N

Compound name

1-[[4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 359.25726 Da
Monoisotopic Mass: 4.1
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]+	360.26454	192.1
[M+Na]+	382.24648	195.9
[M-H]-	358.24998	195.9
[M+NH4]+	377.29108	202.5
[M+K]+	398.22042	191.9
[M+H-H2O]+	342.25452	181.5
[M+HCOO]-	404.25546	209.3
[M+CH3COO]-	418.27111	224.8
[M+Na-2H]-	380.23193	190.4
[M]+	359.25671	193.9
[M]-	359.25781	193.9

Literature stripe

literature stripe

Patent stripe

patents stripe