CID 3069480

84761-69-3

Structural Information

Molecular Formula
C20H22F3NO7S
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OS(=O)(=O)C(F)(F)F)C(=O)OCC)C)C
InChI
InChI=1S/C20H22F3NO7S/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)31-32(27,28)20(21,22)23/h7-10,17,24H,5-6H2,1-4H3
InChIKey
UPQXLALGIWXELW-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-[2-(trifluoromethylsulfonyloxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.1069 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.11418 203.6
[M+Na]+ 500.09612 210.2
[M-H]- 476.09962 203.6
[M+NH4]+ 495.14072 209.7
[M+K]+ 516.07006 206.6
[M+H-H2O]+ 460.10416 193.1
[M+HCOO]- 522.10510 210.2
[M+CH3COO]- 536.12075 230.4
[M+Na-2H]- 498.08157 201.2
[M]+ 477.10635 207.4
[M]- 477.10745 207.4
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.