CID 28943339

1163245-85-9

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CN(C)CC1=C(OC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C12H13NO3/c1-13(2)7-9-8-5-3-4-6-10(8)16-11(9)12(14)15/h3-6H,7H2,1-2H3,(H,14,15)

InChIKey

JDDNYNXNIMWSAC-UHFFFAOYSA-N

Compound name

3-[(dimethylamino)methyl]-1-benzofuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 219.08954 Da
Monoisotopic Mass: -0.3
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]+	220.09682	146.3
[M+Na]+	242.07876	155.4
[M-H]-	218.08226	152.5
[M+NH4]+	237.12336	166.4
[M+K]+	258.05270	154.9
[M+H-H2O]+	202.08680	140.7
[M+HCOO]-	264.08774	170.9
[M+CH3COO]-	278.10339	191.7
[M+Na-2H]-	240.06421	152.1
[M]+	219.08899	151.3
[M]-	219.09009	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe