CID 11610983

Chembl263578

Structural Information

Molecular Formula
C19H16BrN3O2
SMILES
C1=CC=C(C=C1)COC2=C(N=CC=C2)NC(=O)NC3=CC(=CC=C3)Br
InChI
InChI=1S/C19H16BrN3O2/c20-15-8-4-9-16(12-15)22-19(24)23-18-17(10-5-11-21-18)25-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,21,22,23,24)
InChIKey
IPTPSYZUVYQZSQ-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-3-(3-phenylmethoxy-2-pyridinyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.0426 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.04988 182.6
[M+Na]+ 420.03182 190.3
[M-H]- 396.03532 192.6
[M+NH4]+ 415.07642 194.8
[M+K]+ 436.00576 177.7
[M+H-H2O]+ 380.03986 178.2
[M+HCOO]- 442.04080 204.0
[M+CH3COO]- 456.05645 218.6
[M+Na-2H]- 418.01727 189.5
[M]+ 397.04205 200.3
[M]- 397.04315 200.3
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.