CID 101991

1156-64-5

Structural Information

Molecular Formula
C16H25NO4
SMILES
CCCC1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC
InChI
InChI=1S/C16H25NO4/c1-6-9-12-13(15(18)20-7-2)10(4)17-11(5)14(12)16(19)21-8-3/h12,17H,6-9H2,1-5H3
InChIKey
LWTBKXCBXFZYDR-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

20
Patents

295.17834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.185616 170.2
[M+Na]+ 318.167558 176.9
[M-H]- 294.171064 171.0
[M+NH4]+ 313.212163 184.4
[M+K]+ 334.141498 174.6
[M+H-H2O]+ 278.175600 163.4
[M+HCOO]- 340.176541 187.5
[M+CH3COO]- 354.192191 204.5
[M+Na-2H]- 316.153006 168.3
[M]+ 295.17779142 174.5
[M]- 295.17888858 174.5
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