CID 46886609

Rimiterol

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

C1CCN[C@@H](C1)[C@@H](C2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9-,12+/m0/s1

InChIKey

IYMMESGOJVNCKV-JOYOIKCWSA-N

Compound name

4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 38
References: 9808
Patents: 223.12085 Da
Monoisotopic Mass: 0.8
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]+	224.128126	151.1
[M+Na]+	246.110068	155.2
[M-H]-	222.113574	150.4
[M+NH4]+	241.154673	164.9
[M+K]+	262.084008	150.9
[M+H-H2O]+	206.118110	144.3
[M+HCOO]-	268.119051	164.1
[M+CH3COO]-	282.134701	179.3
[M+Na-2H]-	244.095516	152.8
[M]+	223.12030142	142.8
[M]-	223.12139858	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe