CID 108807

3-amino-4-propoxybenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CCCOC1=C(C=C(C=C1)C(=O)O)N

InChI

InChI=1S/C10H13NO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6H,2,5,11H2,1H3,(H,12,13)

InChIKey

UZOZIVWRRZWJMT-UHFFFAOYSA-N

Compound name

3-amino-4-propoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 195.08954 Da
Monoisotopic Mass: 1.5
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]+	196.09682	141.4
[M+Na]+	218.07876	148.8
[M-H]-	194.08226	143.6
[M+NH4]+	213.12336	159.8
[M+K]+	234.05270	146.9
[M+H-H2O]+	178.08680	135.5
[M+HCOO]-	240.08774	164.4
[M+CH3COO]-	254.10339	184.5
[M+Na-2H]-	216.06421	145.1
[M]+	195.08899	141.8
[M]-	195.09009	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe