CID 1181173

290839-57-5

Structural Information

Molecular Formula
C21H23NO6S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)/C=C/C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C21H23NO6S/c1-6-28-21(25)18-12(2)19(13(3)23)29-20(18)22-17(24)10-8-14-7-9-15(26-4)16(11-14)27-5/h7-11H,6H2,1-5H3,(H,22,24)/b10-8+
InChIKey
RZOAXYDLCGWFRX-CSKARUKUSA-N
Compound name
ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

417.1246 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13188 199.0
[M+Na]+ 440.11382 205.2
[M-H]- 416.11732 206.1
[M+NH4]+ 435.15842 211.5
[M+K]+ 456.08776 202.2
[M+H-H2O]+ 400.12186 191.5
[M+HCOO]- 462.12280 216.3
[M+CH3COO]- 476.13845 227.3
[M+Na-2H]- 438.09927 193.2
[M]+ 417.12405 208.5
[M]- 417.12515 208.5
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

No patent data available for this compound.