CID 11588624

Chembl201894

Structural Information

Molecular Formula
C19H16N4O4
SMILES
C1=CC=C(C=C1)COC2=C(N=CC=C2)NC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C19H16N4O4/c24-19(21-15-9-4-5-10-16(15)23(25)26)22-18-17(11-6-12-20-18)27-13-14-7-2-1-3-8-14/h1-12H,13H2,(H2,20,21,22,24)
InChIKey
DMZVUYPOSYTUJU-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)-3-(3-phenylmethoxypyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.11716 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12444 180.6
[M+Na]+ 387.10638 183.7
[M-H]- 363.10988 188.5
[M+NH4]+ 382.15098 188.8
[M+K]+ 403.08032 175.5
[M+H-H2O]+ 347.11442 173.7
[M+HCOO]- 409.11536 205.5
[M+CH3COO]- 423.13101 212.0
[M+Na-2H]- 385.09183 188.8
[M]+ 364.11661 178.3
[M]- 364.11771 178.3
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.