CID 78243717

Pfi-3

Structural Information

Molecular Formula
C19H19N3O2
SMILES
C1[C@@H]2CN([C@H]1CN2C3=CC=CC=N3)/C=C/C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
InChIKey
INAICWLVUAKEPB-QSTFCLMHSA-N
Compound name
(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

188
Patents

321.14774 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15502 176.7
[M+Na]+ 344.13696 183.2
[M-H]- 320.14046 180.8
[M+NH4]+ 339.18156 190.8
[M+K]+ 360.11090 177.2
[M+H-H2O]+ 304.14500 167.4
[M+HCOO]- 366.14594 192.0
[M+CH3COO]- 380.16159 186.0
[M+Na-2H]- 342.12241 175.7
[M]+ 321.14719 174.7
[M]- 321.14829 174.7
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.