CID 211447

23118-58-3

Structural Information

Molecular Formula
C17H21NO4S
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CS2)C(=O)OCC)C)C
InChI
InChI=1S/C17H21NO4S/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3
InChIKey
JCHPOTOEIRYEPD-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

17
Patents

335.11914 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12642 178.6
[M+Na]+ 358.10836 185.8
[M-H]- 334.11186 183.1
[M+NH4]+ 353.15296 193.1
[M+K]+ 374.08230 182.0
[M+H-H2O]+ 318.11640 171.8
[M+HCOO]- 380.11734 192.6
[M+CH3COO]- 394.13299 206.7
[M+Na-2H]- 356.09381 173.8
[M]+ 335.11859 183.7
[M]- 335.11969 183.7
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