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

9768
Patents

223.12085 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 151.1
[M+Na]+ 246.11007 155.2
[M-H]- 222.11357 150.4
[M+NH4]+ 241.15467 164.9
[M+K]+ 262.08401 150.9
[M+H-H2O]+ 206.11811 144.3
[M+HCOO]- 268.11905 164.1
[M+CH3COO]- 282.13470 179.3
[M+Na-2H]- 244.09552 152.8
[M]+ 223.12030 142.8
[M]- 223.12140 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.