CID 22268047

2228082-50-4

Structural Information

Molecular Formula

C₈H₁₁NO₄

SMILES

C1C2(CC1(C2)C(=O)O)C(C(=O)O)N

InChI

InChI=1S/C8H11NO4/c9-4(5(10)11)7-1-8(2-7,3-7)6(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)

InChIKey

KNSHLWJBSDBBRH-UHFFFAOYSA-N

Compound name

3-[amino(carboxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 185.0688 Da
Monoisotopic Mass: -3.3
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]+	186.076076	173.1
[M+Na]+	208.058018	173.5
[M-H]-	184.061524	173.0
[M+NH4]+	203.102623	176.1
[M+K]+	224.031958	180.2
[M+H-H2O]+	168.066060	158.6
[M+HCOO]-	230.067001	181.5
[M+CH3COO]-	244.082651	207.9
[M+Na-2H]-	206.043466	174.3
[M]+	185.06825142	194.6
[M]-	185.06934858	194.6

Literature stripe

literature stripe

Patent stripe

patents stripe