CID 469201

Chembl287317

Structural Information

Molecular Formula
C16H17ClFN3O3
SMILES
COC1=C(C(=C(C=C1)OC)F)CCNC(=O)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C16H17ClFN3O3/c1-23-12-4-5-13(24-2)15(18)11(12)7-8-19-16(22)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,22)
InChIKey
KMIKBHPGALQZDC-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimethoxyphenyl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

353.09424 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10152 179.1
[M+Na]+ 376.08346 187.4
[M-H]- 352.08696 183.5
[M+NH4]+ 371.12806 191.3
[M+K]+ 392.05740 182.4
[M+H-H2O]+ 336.09150 169.7
[M+HCOO]- 398.09244 197.7
[M+CH3COO]- 412.10809 216.6
[M+Na-2H]- 374.06891 181.9
[M]+ 353.09369 183.5
[M]- 353.09479 183.5
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