CID 216222

Florifenine

Structural Information

Molecular Formula
C23H22F3N3O2
SMILES
C1CCN(C1)CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F
InChI
InChI=1S/C23H22F3N3O2/c24-23(25,26)16-7-8-17-20(9-10-27-21(17)15-16)28-19-6-2-1-5-18(19)22(30)31-14-13-29-11-3-4-12-29/h1-2,5-10,15H,3-4,11-14H2,(H,27,28)
InChIKey
DQOYUDHAZMAVLD-UHFFFAOYSA-N
Compound name
2-pyrrolidin-1-ylethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

433
Patents

429.1664 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17368 201.0
[M+Na]+ 452.15562 206.2
[M-H]- 428.15912 204.3
[M+NH4]+ 447.20022 209.6
[M+K]+ 468.12956 199.4
[M+H-H2O]+ 412.16366 187.5
[M+HCOO]- 474.16460 214.2
[M+CH3COO]- 488.18025 227.8
[M+Na-2H]- 450.14107 201.3
[M]+ 429.16585 196.4
[M]- 429.16695 196.4
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

patents stripe