CID 9964429

23442-22-0

Structural Information

Molecular Formula

C₁₁H₁₅NO₃

SMILES

CCCCOC1=C(C=CC(=C1)C(=O)O)N

InChI

InChI=1S/C11H15NO3/c1-2-3-6-15-10-7-8(11(13)14)4-5-9(10)12/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)

InChIKey

HXPQKILUHVHNEE-UHFFFAOYSA-N

Compound name

4-amino-3-butoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 209.1052 Da
Monoisotopic Mass: 1.8
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]+	210.11248	146.0
[M+Na]+	232.09442	153.0
[M-H]-	208.09792	148.0
[M+NH4]+	227.13902	163.9
[M+K]+	248.06836	150.8
[M+H-H2O]+	192.10246	139.9
[M+HCOO]-	254.10340	168.7
[M+CH3COO]-	268.11905	187.5
[M+Na-2H]-	230.07987	149.2
[M]+	209.10465	146.8
[M]-	209.10575	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe