CID 698099

158778-13-3

Structural Information

Molecular Formula
C16H19NO4S
SMILES
CC1=C(SC=C1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC
InChI
InChI=1S/C16H19NO4S/c1-8-6-7-22-14(8)13-11(15(18)20-4)9(2)17-10(3)12(13)16(19)21-5/h6-7,13,17H,1-5H3
InChIKey
OZMRLACVWBNMCP-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.1035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11078 173.4
[M+Na]+ 344.09272 181.9
[M-H]- 320.09622 178.5
[M+NH4]+ 339.13732 188.7
[M+K]+ 360.06666 178.3
[M+H-H2O]+ 304.10076 167.0
[M+HCOO]- 366.10170 187.7
[M+CH3COO]- 380.11735 205.0
[M+Na-2H]- 342.07817 168.5
[M]+ 321.10295 178.6
[M]- 321.10405 178.6
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

No patent data available for this compound.