CID 3060283

77918-02-6

Structural Information

Molecular Formula

C₂₂H₃₅N₃O₂

SMILES

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

InChI

InChI=1S/C22H35N3O2/c1-5-8-9-10-13-24-14-15-25(22(27)21(24)26)17-19-11-12-20(18(4)16-19)23(6-2)7-3/h11-12,16H,5-10,13-15,17H2,1-4H3

InChIKey

MXNPOEQUAQSLLM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 373.27292 Da
Monoisotopic Mass: 4.4
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]+	374.280196	196.4
[M+Na]+	396.262138	200.8
[M-H]-	372.265644	200.5
[M+NH4]+	391.306743	206.6
[M+K]+	412.236078	196.6
[M+H-H2O]+	356.270180	185.9
[M+HCOO]-	418.271121	213.3
[M+CH3COO]-	432.286771	229.0
[M+Na-2H]-	394.247586	193.5
[M]+	373.27237142	199.0
[M]-	373.27346858	199.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe