CID 77656

Dimethyl piperazine-1,4-dipropionate

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₄

SMILES

COC(=O)CCN1CCN(CC1)CCC(=O)OC

InChI

InChI=1S/C12H22N2O4/c1-17-11(15)3-5-13-7-9-14(10-8-13)6-4-12(16)18-2/h3-10H2,1-2H3

InChIKey

ZNYIVYFFZCEWDY-UHFFFAOYSA-N

Compound name

methyl 3-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 258.15796 Da
Monoisotopic Mass: -0.3
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]+	259.165236	161.1
[M+Na]+	281.147178	165.0
[M-H]-	257.150684	160.5
[M+NH4]+	276.191783	174.9
[M+K]+	297.121118	164.7
[M+H-H2O]+	241.155220	152.9
[M+HCOO]-	303.156161	177.0
[M+CH3COO]-	317.171811	194.8
[M+Na-2H]-	279.132626	161.8
[M]+	258.15741142	162.2
[M]-	258.15850858	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe