CID 136611998

Ethyl 2-(((2-(3-ethoxy-4-hydroxybenzylidene)hydrazino)(oxo)acetyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C22H25N3O6S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OCC)O
InChI
InChI=1S/C22H25N3O6S/c1-3-30-16-11-13(9-10-15(16)26)12-23-25-20(28)19(27)24-21-18(22(29)31-4-2)14-7-5-6-8-17(14)32-21/h9-12,26H,3-8H2,1-2H3,(H,24,27)(H,25,28)/b23-12+
InChIKey
NHPJKAHIJOLJKI-FSJBWODESA-N
Compound name
ethyl 2-[[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.1464 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15368 206.4
[M+Na]+ 482.13562 211.7
[M+NH4]+ 477.18022 210.2
[M+K]+ 498.10956 207.9
[M-H]- 458.13912 208.2
[M+Na-2H]- 480.12107 208.1
[M]+ 459.14585 207.4
[M]- 459.14695 207.4
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.