CID 3783

Isoxsuprine

Structural Information

Molecular Formula

C₁₈H₂₃NO₃

SMILES

CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O

InChI

InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3

InChIKey

BMUKKTUHUDJSNZ-UHFFFAOYSA-N

Compound name

4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 473
References: 6822
Patents: 301.1678 Da
Monoisotopic Mass: 2.8
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]+	302.17508	172.7
[M+Na]+	324.15702	175.5
[M-H]-	300.16052	175.9
[M+NH4]+	319.20162	185.3
[M+K]+	340.13096	172.4
[M+H-H2O]+	284.16506	164.7
[M+HCOO]-	346.16600	191.3
[M+CH3COO]-	360.18165	203.9
[M+Na-2H]-	322.14247	173.7
[M]+	301.16725	171.5
[M]-	301.16835	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe