CID 475283

Chembl40562

Structural Information

Molecular Formula
C17H17ClFN3O3
SMILES
CC(=O)C1=C(C(=C(C=C1)OC)CCNC(=O)NC2=NC=C(C=C2)Cl)F
InChI
InChI=1S/C17H17ClFN3O3/c1-10(23)12-4-5-14(25-2)13(16(12)19)7-8-20-17(24)22-15-6-3-11(18)9-21-15/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,24)
InChIKey
IBZIVPBFTSKDAZ-UHFFFAOYSA-N
Compound name
1-[2-(3-acetyl-2-fluoro-6-methoxyphenyl)ethyl]-3-(5-chloropyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

365.09424 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10152 182.6
[M+Na]+ 388.08346 190.5
[M-H]- 364.08696 187.0
[M+NH4]+ 383.12806 194.2
[M+K]+ 404.05740 185.3
[M+H-H2O]+ 348.09150 173.3
[M+HCOO]- 410.09244 200.1
[M+CH3COO]- 424.10809 219.8
[M+Na-2H]- 386.06891 183.7
[M]+ 365.09369 186.2
[M]- 365.09479 186.2
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