CID 2789601

Ethyl 2-{[2-(4-methoxyphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C21H25NO5S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(C)OC3=CC=C(C=C3)OC
InChI
InChI=1S/C21H25NO5S/c1-4-26-21(24)18-16-7-5-6-8-17(16)28-20(18)22-19(23)13(2)27-15-11-9-14(25-3)10-12-15/h9-13H,4-8H2,1-3H3,(H,22,23)
InChIKey
FCUYIRYQHUDPOW-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(4-methoxyphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.14536 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15264 195.8
[M+Na]+ 426.13458 199.3
[M-H]- 402.13808 202.4
[M+NH4]+ 421.17918 209.2
[M+K]+ 442.10852 196.8
[M+H-H2O]+ 386.14262 188.4
[M+HCOO]- 448.14356 209.7
[M+CH3COO]- 462.15921 223.2
[M+Na-2H]- 424.12003 192.6
[M]+ 403.14481 200.8
[M]- 403.14591 200.8
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.