CID 11559871

Chembl382567

Structural Information

Molecular Formula
C21H19N3O4
SMILES
COC(=O)C1=CC(=CC=C1)NC(=O)NC2=C(C=CC=N2)OCC3=CC=CC=C3
InChI
InChI=1S/C21H19N3O4/c1-27-20(25)16-9-5-10-17(13-16)23-21(26)24-19-18(11-6-12-22-19)28-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H2,22,23,24,26)
InChIKey
AYOOROAHMSHPEO-UHFFFAOYSA-N
Compound name
methyl 3-[(3-phenylmethoxypyridin-2-yl)carbamoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.13754 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14482 188.2
[M+Na]+ 400.12676 192.5
[M-H]- 376.13026 196.2
[M+NH4]+ 395.17136 197.0
[M+K]+ 416.10070 188.8
[M+H-H2O]+ 360.13480 176.9
[M+HCOO]- 422.13574 211.3
[M+CH3COO]- 436.15139 220.6
[M+Na-2H]- 398.11221 192.6
[M]+ 377.13699 189.5
[M]- 377.13809 189.5
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

No patent data available for this compound.