CID 477866

Schembl7060847

Structural Information

Molecular Formula
C16H15ClFN3O3
SMILES
CC(=O)C1=C(C(=C(C=C1)F)CCNC(=O)NC2=NC=C(C=C2)Cl)O
InChI
InChI=1S/C16H15ClFN3O3/c1-9(22)11-3-4-13(18)12(15(11)23)6-7-19-16(24)21-14-5-2-10(17)8-20-14/h2-5,8,23H,6-7H2,1H3,(H2,19,20,21,24)
InChIKey
JDJAPZQALZOYAK-UHFFFAOYSA-N
Compound name
1-[2-(3-acetyl-6-fluoro-2-hydroxyphenyl)ethyl]-3-(5-chloropyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

351.07858 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08586 178.0
[M+Na]+ 374.06780 185.9
[M-H]- 350.07130 181.3
[M+NH4]+ 369.11240 189.5
[M+K]+ 390.04174 180.2
[M+H-H2O]+ 334.07584 169.3
[M+HCOO]- 396.07678 194.4
[M+CH3COO]- 410.09243 214.6
[M+Na-2H]- 372.05325 179.3
[M]+ 351.07803 179.4
[M]- 351.07913 179.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe