CID 330513

43114-46-1

Structural Information

Molecular Formula
C17H20N2O6S
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=C(S2)[N+](=O)[O-])C(=O)OCC)C)C
InChI
InChI=1S/C17H20N2O6S/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,15,18H,5-6H2,1-4H3
InChIKey
KXMOEYUSAIPPSB-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

380.10422 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.11150 187.5
[M+Na]+ 403.09344 192.8
[M-H]- 379.09694 192.0
[M+NH4]+ 398.13804 198.8
[M+K]+ 419.06738 185.3
[M+H-H2O]+ 363.10148 184.7
[M+HCOO]- 425.10242 202.1
[M+CH3COO]- 439.11807 208.8
[M+Na-2H]- 401.07889 185.0
[M]+ 380.10367 190.6
[M]- 380.10477 190.6
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.