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-cyanopyridin-2-yl)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]+ 375.10185 178.0
[M+Na]+ 397.08379 193.4
[M-H]- 373.08729 185.4
[M+NH4]+ 392.12839 185.6
[M+K]+ 413.05773 182.9
[M+H-H2O]+ 357.09183 165.5
[M+HCOO]- 419.09277 194.8
[M+CH3COO]- 433.10842 230.5
[M+Na-2H]- 395.06924 180.9
[M]+ 374.09402 179.0
[M]- 374.09512 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.