CID 7148520

54023-06-2

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

COC(=O)C1=CC=C(O1)C2=CC(=CC=C2)N

InChI

InChI=1S/C12H11NO3/c1-15-12(14)11-6-5-10(16-11)8-3-2-4-9(13)7-8/h2-7H,13H2,1H3

InChIKey

IZIZPLREWPTKFV-UHFFFAOYSA-N

Compound name

methyl 5-(3-aminophenyl)furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 217.0739 Da
Monoisotopic Mass: 2.2
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]+	218.081176	146.0
[M+Na]+	240.063118	154.5
[M-H]-	216.066624	153.8
[M+NH4]+	235.107723	164.6
[M+K]+	256.037058	153.3
[M+H-H2O]+	200.071160	139.6
[M+HCOO]-	262.072101	171.3
[M+CH3COO]-	276.087751	188.0
[M+Na-2H]-	238.048566	150.3
[M]+	217.07335142	147.8
[M]-	217.07444858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe