CID 475290

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

Structural Information

Molecular Formula
C15H12Cl2FN3O2
SMILES
C1C(C1NC(=O)NC2=NC=C(C=C2)Cl)C3=C(C=CC(=C3Cl)O)F
InChI
InChI=1S/C15H12Cl2FN3O2/c16-7-1-4-12(19-6-7)21-15(23)20-10-5-8(10)13-9(18)2-3-11(22)14(13)17/h1-4,6,8,10,22H,5H2,(H2,19,20,21,23)
InChIKey
NTNATEYJPONKDY-UHFFFAOYSA-N
Compound name
1-[2-(2-chloro-6-fluoro-3-hydroxyphenyl)cyclopropyl]-3-(5-chloropyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

355.02905 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.03633 167.6
[M+Na]+ 378.01827 178.3
[M-H]- 354.02177 173.6
[M+NH4]+ 373.06287 175.2
[M+K]+ 393.99221 170.2
[M+H-H2O]+ 338.02631 160.1
[M+HCOO]- 400.02725 180.8
[M+CH3COO]- 414.04290 215.0
[M+Na-2H]- 376.00372 169.9
[M]+ 355.02850 171.3
[M]- 355.02960 171.3
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