CID 156504401

Schembl23537052

Structural Information

Molecular Formula
C20H20F5N3O2
SMILES
CC(C)CN(C1CCC2=C1C(=CC(=O)N2)C(F)(F)F)C(=O)NC3=CC(=C(C=C3)F)F
InChI
InChI=1S/C20H20F5N3O2/c1-10(2)9-28(19(30)26-11-3-4-13(21)14(22)7-11)16-6-5-15-18(16)12(20(23,24)25)8-17(29)27-15/h3-4,7-8,10,16H,5-6,9H2,1-2H3,(H,26,30)(H,27,29)
InChIKey
GVPGTAHGJZMEKW-UHFFFAOYSA-N
Compound name
3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

429.14755 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.15483 197.0
[M+Na]+ 452.13677 204.3
[M-H]- 428.14027 197.3
[M+NH4]+ 447.18137 207.9
[M+K]+ 468.11071 198.7
[M+H-H2O]+ 412.14481 185.0
[M+HCOO]- 474.14575 209.9
[M+CH3COO]- 488.16140 233.5
[M+Na-2H]- 450.12222 193.7
[M]+ 429.14700 190.8
[M]- 429.14810 190.8
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

No patent data available for this compound.