CID 167724006

4-(2-aminopropoxy)-2-chlorobenzoic acid hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₃

SMILES

CC(COC1=CC(=C(C=C1)C(=O)O)Cl)N

InChI

InChI=1S/C10H12ClNO3/c1-6(12)5-15-7-2-3-8(10(13)14)9(11)4-7/h2-4,6H,5,12H2,1H3,(H,13,14)

InChIKey

PHPFKFBRNBTFAA-UHFFFAOYSA-N

Compound name

4-(2-aminopropoxy)-2-chlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.05057 Da
Monoisotopic Mass: -0.6
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]+	230.057846	147.1
[M+Na]+	252.039788	155.0
[M-H]-	228.043294	149.2
[M+NH4]+	247.084393	165.0
[M+K]+	268.013728	151.6
[M+H-H2O]+	212.047830	142.3
[M+HCOO]-	274.048771	164.6
[M+CH3COO]-	288.064421	189.2
[M+Na-2H]-	250.025236	149.2
[M]+	229.05002142	148.9
[M]-	229.05111858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.