CID 468177

1-(5-chloro-2-pyridyl)-3-[2-(6-fluoro-2-hydroxy-3-propanoyl-phenyl)cyclopropyl]urea

Structural Information

Molecular Formula
C18H17ClFN3O3
SMILES
CCC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)Cl)O
InChI
InChI=1S/C18H17ClFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)
InChIKey
LSOMQLHUCGDDFP-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

377.09424 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10152 178.5
[M+Na]+ 400.08346 187.8
[M-H]- 376.08696 185.2
[M+NH4]+ 395.12806 184.6
[M+K]+ 416.05740 180.3
[M+H-H2O]+ 360.09150 170.1
[M+HCOO]- 422.09244 195.1
[M+CH3COO]- 436.10809 221.9
[M+Na-2H]- 398.06891 179.1
[M]+ 377.09369 182.3
[M]- 377.09479 182.3
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

patents stripe