CID 3066958

80712-35-2

Structural Information

Molecular Formula

C₁₆H₂₂N₄O₄

SMILES

CN(C)C(=O)N(C)C(=O)N1CCN(CC1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H22N4O4/c1-17(2)15(23)18(3)16(24)20-10-8-19(9-11-20)13-6-4-12(5-7-13)14(21)22/h4-7H,8-11H2,1-3H3,(H,21,22)

InChIKey

YOOFTFYXWHMXQR-UHFFFAOYSA-N

Compound name

4-[4-[dimethylcarbamoyl(methyl)carbamoyl]piperazin-1-yl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 334.1641 Da
Monoisotopic Mass: 0.6
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]+	335.171376	177.1
[M+Na]+	357.153318	179.7
[M-H]-	333.156824	181.8
[M+NH4]+	352.197923	187.4
[M+K]+	373.127258	180.0
[M+H-H2O]+	317.161360	167.5
[M+HCOO]-	379.162301	194.0
[M+CH3COO]-	393.177951	217.3
[M+Na-2H]-	355.138766	176.0
[M]+	334.16355142	175.3
[M]-	334.16464858	175.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe