CID 3360

Floctafenine

Structural Information

Molecular Formula
C20H17F3N2O4
SMILES
C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F
InChI
InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
InChIKey
APQPGQGAWABJLN-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

28
References

6803
Patents

406.11404 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12132 191.6
[M+Na]+ 429.10326 197.6
[M-H]- 405.10676 191.1
[M+NH4]+ 424.14786 199.8
[M+K]+ 445.07720 192.3
[M+H-H2O]+ 389.11130 180.0
[M+HCOO]- 451.11224 204.3
[M+CH3COO]- 465.12789 220.6
[M+Na-2H]- 427.08871 194.3
[M]+ 406.11349 188.6
[M]- 406.11459 188.6
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