CID 476916

Chembl2111617

Structural Information

Molecular Formula
C19H21N3O4
SMILES
CC(=O)NCC1=CC(=NO1)C2=CC=C(C=C2)C3=CCN(CC3)C(=O)OC
InChI
InChI=1S/C19H21N3O4/c1-13(23)20-12-17-11-18(21-26-17)16-5-3-14(4-6-16)15-7-9-22(10-8-15)19(24)25-2/h3-7,11H,8-10,12H2,1-2H3,(H,20,23)
InChIKey
VRQQLDJHMXKTLC-UHFFFAOYSA-N
Compound name
methyl 4-[4-[5-(acetamidomethyl)-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

355.1532 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16048 184.5
[M+Na]+ 378.14242 189.7
[M-H]- 354.14592 192.2
[M+NH4]+ 373.18702 194.2
[M+K]+ 394.11636 187.5
[M+H-H2O]+ 338.15046 174.3
[M+HCOO]- 400.15140 203.1
[M+CH3COO]- 414.16705 214.0
[M+Na-2H]- 376.12787 184.5
[M]+ 355.15265 185.5
[M]- 355.15375 185.5
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