CID 165890516

2839139-79-4

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

C1CC2(CCC1(O2)CN)C(=O)O

InChI

InChI=1S/C8H13NO3/c9-5-7-1-3-8(12-7,4-2-7)6(10)11/h1-5,9H2,(H,10,11)

InChIKey

IEQZYGMXWCSMJJ-UHFFFAOYSA-N

Compound name

4-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 171.08954 Da
Monoisotopic Mass: -2.8
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]+	172.096816	135.7
[M+Na]+	194.078758	142.6
[M-H]-	170.082264	137.3
[M+NH4]+	189.123363	162.1
[M+K]+	210.052698	141.9
[M+H-H2O]+	154.086800	133.0
[M+HCOO]-	216.087741	154.9
[M+CH3COO]-	230.103391	175.6
[M+Na-2H]-	192.064206	142.1
[M]+	171.08899142	133.8
[M]-	171.09008858	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.