CID 36283

3,4-dihydroxy-alpha-(2-piperidyl)benzyl alcohol hydrobromide

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+/m1/s1
InChIKey
IYMMESGOJVNCKV-SKDRFNHKSA-N
Compound name
4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

9363
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

literature stripe

Patent stripe

patents stripe