CID 3069484

84761-73-9

Structural Information

Molecular Formula
C20H23F2NO4S
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2SC(F)F)C(=O)OCC)C)C
InChI
InChI=1S/C20H23F2NO4S/c1-5-26-18(24)15-11(3)23-12(4)16(19(25)27-6-2)17(15)13-9-7-8-10-14(13)28-20(21)22/h7-10,17,20,23H,5-6H2,1-4H3
InChIKey
CDIZDUSIQRBOEQ-UHFFFAOYSA-N
Compound name
diethyl 4-[2-(difluoromethylsulfanyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.1316 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13888 193.3
[M+Na]+ 434.12082 199.5
[M-H]- 410.12432 194.4
[M+NH4]+ 429.16542 202.6
[M+K]+ 450.09476 194.6
[M+H-H2O]+ 394.12886 183.3
[M+HCOO]- 456.12980 202.2
[M+CH3COO]- 470.14545 223.2
[M+Na-2H]- 432.10627 186.8
[M]+ 411.13105 196.2
[M]- 411.13215 196.2
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.