CID 469204

Chembl36424

Structural Information

Molecular Formula
C16H16BrClFN3O2
SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=O)NC2=NC=C(C=C2)Br)Cl
InChI
InChI=1S/C16H16BrClFN3O2/c1-2-24-13-5-4-12(19)11(15(13)18)7-8-20-16(23)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,23)
InChIKey
UGXMERDWVUNBBX-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

415.00986 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.01714 183.8
[M+Na]+ 437.99908 194.7
[M-H]- 414.00258 190.2
[M+NH4]+ 433.04368 197.4
[M+K]+ 453.97302 180.2
[M+H-H2O]+ 398.00712 180.1
[M+HCOO]- 460.00806 199.6
[M+CH3COO]- 474.02371 222.0
[M+Na-2H]- 435.98453 187.4
[M]+ 415.00931 204.9
[M]- 415.01041 204.9
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

patents stripe