CID 13621729

29122-74-5

Structural Information

Molecular Formula

C₁₃H₁₉NO₃

SMILES

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

InChI

InChI=1S/C13H19NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,8,10,12,14,16H,7,9H2,1-2H3

InChIKey

BGHLBXLHZRCXRY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 15
Patents: 237.13649 Da
Monoisotopic Mass: 1.2
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]+	238.14377	155.5
[M+Na]+	260.12571	160.4
[M-H]-	236.12921	157.3
[M+NH4]+	255.17031	172.1
[M+K]+	276.09965	158.6
[M+H-H2O]+	220.13375	148.8
[M+HCOO]-	282.13469	177.1
[M+CH3COO]-	296.15034	193.8
[M+Na-2H]-	258.11116	158.1
[M]+	237.13594	156.9
[M]-	237.13704	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe