CID 191437

36256-92-5

Structural Information

Molecular Formula
C17H18N2O3
SMILES
CC(=O)OCC(C1=CC=CC=C1)C(=O)NCC2=CC=CC=N2
InChI
InChI=1S/C17H18N2O3/c1-13(20)22-12-16(14-7-3-2-4-8-14)17(21)19-11-15-9-5-6-10-18-15/h2-10,16H,11-12H2,1H3,(H,19,21)
InChIKey
KRPUGSACBHJZSR-UHFFFAOYSA-N
Compound name
[3-oxo-2-phenyl-3-(pyridin-2-ylmethylamino)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

45
Patents

298.13174 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.139016 170.2
[M+Na]+ 321.120958 174.1
[M-H]- 297.124464 174.7
[M+NH4]+ 316.165563 182.7
[M+K]+ 337.094898 171.4
[M+H-H2O]+ 281.129000 160.7
[M+HCOO]- 343.129941 191.3
[M+CH3COO]- 357.145591 204.3
[M+Na-2H]- 319.106406 173.6
[M]+ 298.13119142 170.9
[M]- 298.13228858 170.9
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

patents stripe