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

129
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

literature stripe

Patent stripe

patents stripe