CID 61002490

Methyl 2-(piperazin-1-yl)butanoate

Structural Information

Molecular Formula

C₉H₁₈N₂O₂

SMILES

CCC(C(=O)OC)N1CCNCC1

InChI

InChI=1S/C9H18N2O2/c1-3-8(9(12)13-2)11-6-4-10-5-7-11/h8,10H,3-7H2,1-2H3

InChIKey

CMUSGRQSEUDDID-UHFFFAOYSA-N

Compound name

methyl 2-piperazin-1-ylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 186.13683 Da
Monoisotopic Mass: 0.5
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]+	187.14411	144.9
[M+Na]+	209.12605	148.5
[M-H]-	185.12955	143.1
[M+NH4]+	204.17065	160.8
[M+K]+	225.09999	147.6
[M+H-H2O]+	169.13409	137.5
[M+HCOO]-	231.13503	159.6
[M+CH3COO]-	245.15068	179.4
[M+Na-2H]-	207.11150	147.1
[M]+	186.13628	140.4
[M]-	186.13738	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe