CID 469284

Chembl38341

Structural Information

Molecular Formula
C17H17ClFN3O3
SMILES
COC1=C(C(=C(C=C1)OC)F)[C@H]2C[C@H]2NC(=O)NC3=NC=C(C=C3)Cl
InChI
InChI=1S/C17H17ClFN3O3/c1-24-12-4-5-13(25-2)16(19)15(12)10-7-11(10)21-17(23)22-14-6-3-9(18)8-20-14/h3-6,8,10-11H,7H2,1-2H3,(H2,20,21,22,23)/t10-,11+/m0/s1
InChIKey
ZEIUVBUZZZQSSI-WDEREUQCSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[(1R,2R)-2-(2-fluoro-3,6-dimethoxyphenyl)cyclopropyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

365.09424 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10152 177.6
[M+Na]+ 388.08346 187.7
[M-H]- 364.08696 185.6
[M+NH4]+ 383.12806 184.9
[M+K]+ 404.05740 181.3
[M+H-H2O]+ 348.09150 168.5
[M+HCOO]- 410.09244 196.6
[M+CH3COO]- 424.10809 221.0
[M+Na-2H]- 386.06891 179.8
[M]+ 365.09369 183.8
[M]- 365.09479 183.8
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