CID 129850692

716341-76-3

Structural Information

Molecular Formula

C₈H₁₄N₂O₄

SMILES

CCC(C(=O)N)NC(=O)CCC(=O)O

InChI

InChI=1S/C8H14N2O4/c1-2-5(8(9)14)10-6(11)3-4-7(12)13/h5H,2-4H2,1H3,(H2,9,14)(H,10,11)(H,12,13)

InChIKey

ZZEFAIASBDPEFP-UHFFFAOYSA-N

Compound name

4-[(1-amino-1-oxobutan-2-yl)amino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.09535 Da
Monoisotopic Mass: -1.2
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]+	203.102626	145.7
[M+Na]+	225.084568	149.8
[M-H]-	201.088074	143.8
[M+NH4]+	220.129173	162.7
[M+K]+	241.058508	149.9
[M+H-H2O]+	185.092610	139.8
[M+HCOO]-	247.093551	166.3
[M+CH3COO]-	261.109201	188.4
[M+Na-2H]-	223.070016	145.5
[M]+	202.09480142	144.0
[M]-	202.09589858	144.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.