CID 477865

Schembl9034398

Structural Information

Molecular Formula
C17H15ClFN3O3
SMILES
CC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)Cl)O
InChI
InChI=1S/C17H15ClFN3O3/c1-8(23)10-3-4-12(19)15(16(10)24)11-6-13(11)21-17(25)22-14-5-2-9(18)7-20-14/h2-5,7,11,13,24H,6H2,1H3,(H2,20,21,22,25)
InChIKey
UJTXQMXLZZGKDO-UHFFFAOYSA-N
Compound name
1-[2-(3-acetyl-6-fluoro-2-hydroxyphenyl)cyclopropyl]-3-(5-chloropyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

363.07858 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08586 174.4
[M+Na]+ 386.06780 184.2
[M-H]- 362.07130 181.3
[M+NH4]+ 381.11240 181.1
[M+K]+ 402.04174 176.9
[M+H-H2O]+ 346.07584 166.2
[M+HCOO]- 408.07678 191.3
[M+CH3COO]- 422.09243 219.1
[M+Na-2H]- 384.05325 175.4
[M]+ 363.07803 177.9
[M]- 363.07913 177.9
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