CID 12540204

72570-70-8

Structural Information

Molecular Formula

C₁₃H₁₉NO₄

SMILES

CC(C)NCC(COC1=CC=C(C=C1)C(=O)O)O

InChI

InChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17)

InChIKey

WONQRVASZHJNFS-UHFFFAOYSA-N

Compound name

4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 6
Patents: 253.13141 Da
Monoisotopic Mass: -1.0
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]+	254.138686	158.9
[M+Na]+	276.120628	162.9
[M-H]-	252.124134	159.3
[M+NH4]+	271.165233	173.8
[M+K]+	292.094568	161.4
[M+H-H2O]+	236.128670	152.2
[M+HCOO]-	298.129611	178.1
[M+CH3COO]-	312.145261	194.5
[M+Na-2H]-	274.106076	159.8
[M]+	253.13086142	159.2
[M]-	253.13195858	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe