CID 3069479

84761-68-2

Structural Information

Molecular Formula
C20H22F3NO6S
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2S(=O)(=O)C(F)(F)F)C(=O)OCC)C)C
InChI
InChI=1S/C20H22F3NO6S/c1-5-29-18(25)15-11(3)24-12(4)16(19(26)30-6-2)17(15)13-9-7-8-10-14(13)31(27,28)20(21,22)23/h7-10,17,24H,5-6H2,1-4H3
InChIKey
XDSWZCXHAKXFND-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.112 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.11928 200.8
[M+Na]+ 484.10122 207.8
[M-H]- 460.10472 201.0
[M+NH4]+ 479.14582 207.8
[M+K]+ 500.07516 203.5
[M+H-H2O]+ 444.10926 190.6
[M+HCOO]- 506.11020 207.3
[M+CH3COO]- 520.12585 228.2
[M+Na-2H]- 482.08667 198.0
[M]+ 461.11145 203.3
[M]- 461.11255 203.3
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.