CID 806439

5-[(diethylamino)methyl]-2-furoic acid

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

CCN(CC)CC1=CC=C(O1)C(=O)O

InChI

InChI=1S/C10H15NO3/c1-3-11(4-2)7-8-5-6-9(14-8)10(12)13/h5-6H,3-4,7H2,1-2H3,(H,12,13)

InChIKey

ALYTXWLGZOQUNG-UHFFFAOYSA-N

Compound name

5-(diethylaminomethyl)furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 197.1052 Da
Monoisotopic Mass: -0.8
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]+	198.11248	144.5
[M+Na]+	220.09442	151.0
[M-H]-	196.09792	148.8
[M+NH4]+	215.13902	164.0
[M+K]+	236.06836	151.7
[M+H-H2O]+	180.10246	138.6
[M+HCOO]-	242.10340	168.3
[M+CH3COO]-	256.11905	187.3
[M+Na-2H]-	218.07987	147.9
[M]+	197.10465	147.9
[M]-	197.10575	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe