CID 976763

799264-87-2

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

CC(C)(C)C1=CC(=C(O1)C(=O)O)CN

InChI

InChI=1S/C10H15NO3/c1-10(2,3)7-4-6(5-11)8(14-7)9(12)13/h4H,5,11H2,1-3H3,(H,12,13)

InChIKey

KUFIAZNIYKWTCJ-UHFFFAOYSA-N

Compound name

3-(aminomethyl)-5-tert-butylfuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 197.1052 Da
Monoisotopic Mass: -0.9
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]+	198.112476	143.8
[M+Na]+	220.094418	151.6
[M-H]-	196.097924	146.9
[M+NH4]+	215.139023	162.9
[M+K]+	236.068358	151.1
[M+H-H2O]+	180.102460	139.2
[M+HCOO]-	242.103401	165.0
[M+CH3COO]-	256.119051	184.2
[M+Na-2H]-	218.079866	147.3
[M]+	197.10465142	144.9
[M]-	197.10574858	144.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.