CID 11579361

253129-03-2

Structural Information

Molecular Formula
C12H17NO2
SMILES
C1[C@@H]([C@H](CN1CC2=CC=CC=C2)O)CO
InChI
InChI=1S/C12H17NO2/c14-9-11-7-13(8-12(11)15)6-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2/t11-,12+/m1/s1
InChIKey
XQYUBSUGHRDQSN-NEPJUHHUSA-N
Compound name
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

207.12593 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 147.8
[M+Na]+ 230.11515 158.7
[M+NH4]+ 225.15975 155.7
[M+K]+ 246.08909 154.5
[M-H]- 206.11865 149.8
[M+Na-2H]- 228.10060 153.2
[M]+ 207.12538 149.7
[M]- 207.12648 149.7
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