CID 2735645

680579-19-5

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₄

SMILES

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

InChI

InChI=1S/C12H22N2O4/c1-9(10(15)16)13-5-7-14(8-6-13)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)

InChIKey

ZCGDPFOTLCUUFB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 258.15796 Da
Monoisotopic Mass: -1.4
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]+	259.165236	160.6
[M+Na]+	281.147178	164.5
[M-H]-	257.150684	159.3
[M+NH4]+	276.191783	174.0
[M+K]+	297.121118	164.4
[M+H-H2O]+	241.155220	153.9
[M+HCOO]-	303.156161	172.5
[M+CH3COO]-	317.171811	193.0
[M+Na-2H]-	279.132626	160.8
[M]+	258.15741142	158.8
[M]-	258.15850858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe