CID 2735644

242459-97-8

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₄

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CCC(=O)O

InChI

InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-8-6-13(7-9-14)5-4-10(15)16/h4-9H2,1-3H3,(H,15,16)

InChIKey

WGQDOZLISKTFIH-UHFFFAOYSA-N

Compound name

3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 258.15796 Da
Monoisotopic Mass: -1.9
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	161.6
[M+Na]+	281.147178	165.7
[M-H]-	257.150684	160.1
[M+NH4]+	276.191783	175.0
[M+K]+	297.121118	165.0
[M+H-H2O]+	241.155220	154.7
[M+HCOO]-	303.156161	174.5
[M+CH3COO]-	317.171811	192.0
[M+Na-2H]-	279.132626	162.8
[M]+	258.15741142	160.3
[M]-	258.15850858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe