CID 11703568

Chembl203248

Structural Information

Molecular Formula
C20H18N4O4
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)NC2=C(C=CC=N2)OCC3=CC=CC=C3
InChI
InChI=1S/C20H18N4O4/c1-14-12-16(24(26)27)9-10-17(14)22-20(25)23-19-18(8-5-11-21-19)28-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H2,21,22,23,25)
InChIKey
UVITWSMEXKYNEK-UHFFFAOYSA-N
Compound name
1-(2-methyl-4-nitrophenyl)-3-(3-phenylmethoxypyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.1328 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14008 186.1
[M+Na]+ 401.12202 189.7
[M-H]- 377.12552 194.3
[M+NH4]+ 396.16662 194.1
[M+K]+ 417.09596 181.4
[M+H-H2O]+ 361.13006 179.2
[M+HCOO]- 423.13100 210.6
[M+CH3COO]- 437.14665 216.2
[M+Na-2H]- 399.10747 193.1
[M]+ 378.13225 184.6
[M]- 378.13335 184.6
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.