CID 469205

Chembl38318

Structural Information

Molecular Formula
C18H16ClFN4O2
SMILES
CCOC1=C(C(=C(C=C1)F)[C@H]2C[C@H]2NC(=O)NC3=NC=C(C=C3)C#N)Cl
InChI
InChI=1S/C18H16ClFN4O2/c1-2-26-14-5-4-12(20)16(17(14)19)11-7-13(11)23-18(25)24-15-6-3-10(8-21)9-22-15/h3-6,9,11,13H,2,7H2,1H3,(H2,22,23,24,25)/t11-,13+/m0/s1
InChIKey
CBDHDNQKYMVBTK-WCQYABFASA-N
Compound name
1-[(1R,2R)-2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.09457 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.101846 178.0
[M+Na]+ 397.083788 193.4
[M-H]- 373.087294 185.4
[M+NH4]+ 392.128393 185.6
[M+K]+ 413.057728 182.9
[M+H-H2O]+ 357.091830 165.5
[M+HCOO]- 419.092771 194.8
[M+CH3COO]- 433.108421 230.5
[M+Na-2H]- 395.069236 180.9
[M]+ 374.09402142 179.0
[M]- 374.09511858 179.0
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

No patent data available for this compound.