CID 191438

36256-93-6

Structural Information

Molecular Formula
C17H18N2O3
SMILES
CC(=O)OCC(C1=CC=CC=C1)C(=O)NCC2=CC=NC=C2
InChI
InChI=1S/C17H18N2O3/c1-13(20)22-12-16(15-5-3-2-4-6-15)17(21)19-11-14-7-9-18-10-8-14/h2-10,16H,11-12H2,1H3,(H,19,21)
InChIKey
LKPVPUFUDFBNBZ-UHFFFAOYSA-N
Compound name
[3-oxo-2-phenyl-3-(pyridin-4-ylmethylamino)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

298.13174 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13902 170.2
[M+Na]+ 321.12096 174.1
[M-H]- 297.12446 174.7
[M+NH4]+ 316.16556 182.7
[M+K]+ 337.09490 171.4
[M+H-H2O]+ 281.12900 160.7
[M+HCOO]- 343.12994 191.3
[M+CH3COO]- 357.14559 204.3
[M+Na-2H]- 319.10641 173.6
[M]+ 298.13119 170.9
[M]- 298.13229 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