CID 43377669

Methyl 4-(piperazin-1-yl)butanoate dihydrochloride

Structural Information

Molecular Formula

C₉H₁₈N₂O₂

SMILES

COC(=O)CCCN1CCNCC1

InChI

InChI=1S/C9H18N2O2/c1-13-9(12)3-2-6-11-7-4-10-5-8-11/h10H,2-8H2,1H3

InChIKey

KARQMLCFZRMBSP-UHFFFAOYSA-N

Compound name

methyl 4-piperazin-1-ylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 186.13683 Da
Monoisotopic Mass: -0.2
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]+	187.144106	144.8
[M+Na]+	209.126048	148.7
[M-H]-	185.129554	142.8
[M+NH4]+	204.170653	160.7
[M+K]+	225.099988	147.2
[M+H-H2O]+	169.134090	137.2
[M+HCOO]-	231.135031	160.5
[M+CH3COO]-	245.150681	178.5
[M+Na-2H]-	207.111496	148.2
[M]+	186.13628142	140.9
[M]-	186.13737858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe