CID 1083540

301305-66-8

Structural Information

Molecular Formula
C21H23NO6S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)/C=C/C2=CC=C(C=C2)OC
InChI
InChI=1S/C21H23NO6S/c1-5-27-20(24)17-13(3)18(21(25)28-6-2)29-19(17)22-16(23)12-9-14-7-10-15(26-4)11-8-14/h7-12H,5-6H2,1-4H3,(H,22,23)/b12-9+
InChIKey
DOZPVOCYHLWSEJ-FMIVXFBMSA-N
Compound name
diethyl 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.1246 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13188 200.2
[M+Na]+ 440.11382 205.6
[M-H]- 416.11732 206.9
[M+NH4]+ 435.15842 212.4
[M+K]+ 456.08776 202.5
[M+H-H2O]+ 400.12186 192.4
[M+HCOO]- 462.12280 217.6
[M+CH3COO]- 476.13845 225.3
[M+Na-2H]- 438.09927 194.9
[M]+ 417.12405 209.2
[M]- 417.12515 209.2
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.