CID 126247

4-aoacc

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₃

SMILES

C1CC(CCC1CN2CC(C2=O)N)C(=O)O

InChI

InChI=1S/C11H18N2O3/c12-9-6-13(10(9)14)5-7-1-3-8(4-2-7)11(15)16/h7-9H,1-6,12H2,(H,15,16)

InChIKey

BLOYBDMAKAXEEF-UHFFFAOYSA-N

Compound name

4-[(3-amino-2-oxoazetidin-1-yl)methyl]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 226.13174 Da
Monoisotopic Mass: -2.7
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]+	227.13902	152.2
[M+Na]+	249.12096	155.0
[M-H]-	225.12446	154.6
[M+NH4]+	244.16556	160.9
[M+K]+	265.09490	156.2
[M+H-H2O]+	209.12900	139.4
[M+HCOO]-	271.12994	167.3
[M+CH3COO]-	285.14559	193.2
[M+Na-2H]-	247.10641	151.2
[M]+	226.13119	154.5
[M]-	226.13229	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe