CID 168089

Ftorin

Structural Information

Molecular Formula
C20H22F3NO4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCC)C)C
InChI
InChI=1S/C20H22F3NO4/c1-5-27-18(25)15-11(3)24-12(4)16(19(26)28-6-2)17(15)13-9-7-8-10-14(13)20(21,22)23/h7-10,17,24H,5-6H2,1-4H3
InChIKey
ACZJZGLXRPZSLI-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

41
Patents

397.1501 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15738 191.6
[M+Na]+ 420.13932 199.1
[M-H]- 396.14282 191.9
[M+NH4]+ 415.18392 201.2
[M+K]+ 436.11326 194.7
[M+H-H2O]+ 380.14736 180.9
[M+HCOO]- 442.14830 204.0
[M+CH3COO]- 456.16395 221.4
[M+Na-2H]- 418.12477 188.6
[M]+ 397.14955 191.0
[M]- 397.15065 191.0
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

patents stripe