CID 3840619

439092-53-2

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
CCOC(=O)C1=CNC=C(C1C2=NC3=CC=CC=C3S2)C(=O)OCC
InChI
InChI=1S/C18H18N2O4S/c1-3-23-17(21)11-9-19-10-12(18(22)24-4-2)15(11)16-20-13-7-5-6-8-14(13)25-16/h5-10,15,19H,3-4H2,1-2H3
InChIKey
VNJXBFMLSPPWGG-UHFFFAOYSA-N
Compound name
diethyl 4-(1,3-benzothiazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.09872 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10600 182.7
[M+Na]+ 381.08794 190.9
[M-H]- 357.09144 186.9
[M+NH4]+ 376.13254 195.5
[M+K]+ 397.06188 186.2
[M+H-H2O]+ 341.09598 174.8
[M+HCOO]- 403.09692 196.4
[M+CH3COO]- 417.11257 208.6
[M+Na-2H]- 379.07339 182.1
[M]+ 358.09817 188.5
[M]- 358.09927 188.5
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.