CID 154853033

2445791-90-0

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

C1C2(CC1(OC2)C(=O)O)CN

InChI

InChI=1S/C7H11NO3/c8-3-6-1-7(2-6,5(9)10)11-4-6/h1-4,8H2,(H,9,10)

InChIKey

JEVCNMDVXDWYGO-UHFFFAOYSA-N

Compound name

4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 157.0739 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]+	158.081176	139.3
[M+Na]+	180.063118	145.0
[M-H]-	156.066624	139.6
[M+NH4]+	175.107723	161.7
[M+K]+	196.037058	147.1
[M+H-H2O]+	140.071160	133.7
[M+HCOO]-	202.072101	155.6
[M+CH3COO]-	216.087751	179.5
[M+Na-2H]-	178.048566	147.9
[M]+	157.07335142	151.0
[M]-	157.07444858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.