CID 172879926

Chebi:233174

Structural Information

Molecular Formula
C18H20N2O2
SMILES
C1[C@H]2CN(C13C=CC(=O)C=C3)[C@H](CN2)CC4=CC=C(C=C4)O
InChI
InChI=1S/C18H20N2O2/c21-16-3-1-13(2-4-16)9-15-11-19-14-10-18(20(15)12-14)7-5-17(22)6-8-18/h1-8,14-15,19,21H,9-12H2/t14-,15-/m0/s1
InChIKey
BJKZTIYMKYACPR-GJZGRUSLSA-N
Compound name
(2S,5S)-2-[(4-hydroxyphenyl)methyl]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexa-2,5-diene]-1'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.15247 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 170.9
[M+Na]+ 319.14169 177.5
[M-H]- 295.14519 173.4
[M+NH4]+ 314.18629 187.5
[M+K]+ 335.11563 170.7
[M+H-H2O]+ 279.14973 162.1
[M+HCOO]- 341.15067 183.3
[M+CH3COO]- 355.16632 180.0
[M+Na-2H]- 317.12714 173.8
[M]+ 296.15192 164.9
[M]- 296.15302 164.9
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.