CID 129632124

3,4-dihydroxynorephedrine

Structural Information

Molecular Formula
C9H13NO3
SMILES
C1=CC=C(C=C1)[C@@H]([C@@H](CO)NO)O
InChI
InChI=1S/C9H13NO3/c11-6-8(10-13)9(12)7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9+/m1/s1
InChIKey
AVPNJBHFGRDPSQ-BDAKNGLRSA-N
Compound name
(1S,2R)-2-(hydroxyamino)-1-phenylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

243
References

0
Patents

183.08954 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.09682 139.4
[M+Na]+ 206.07876 143.9
[M-H]- 182.08226 138.7
[M+NH4]+ 201.12336 156.5
[M+K]+ 222.05270 141.8
[M+H-H2O]+ 166.08680 133.6
[M+HCOO]- 228.08774 159.1
[M+CH3COO]- 242.10339 176.5
[M+Na-2H]- 204.06421 143.8
[M]+ 183.08899 135.9
[M]- 183.09009 135.9
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

No patent data available for this compound.