CID 11717212

Chembl201652

Structural Information

Molecular Formula
C21H21N3O2
SMILES
CC1=C(C(=CC=C1)NC(=O)NC2=C(C=CC=N2)OCC3=CC=CC=C3)C
InChI
InChI=1S/C21H21N3O2/c1-15-8-6-11-18(16(15)2)23-21(25)24-20-19(12-7-13-22-20)26-14-17-9-4-3-5-10-17/h3-13H,14H2,1-2H3,(H2,22,23,24,25)
InChIKey
ABLODAASGXFFPC-UHFFFAOYSA-N
Compound name
1-(2,3-dimethylphenyl)-3-(3-phenylmethoxypyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.1634 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17068 184.0
[M+Na]+ 370.15262 189.7
[M-H]- 346.15612 192.2
[M+NH4]+ 365.19722 194.7
[M+K]+ 386.12656 184.4
[M+H-H2O]+ 330.16066 173.0
[M+HCOO]- 392.16160 207.5
[M+CH3COO]- 406.17725 217.9
[M+Na-2H]- 368.13807 188.5
[M]+ 347.16285 184.3
[M]- 347.16395 184.3
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.