CID 988209

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

Structural Information

Molecular Formula
C20H23NO4S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC3=CC=CC=C3C
InChI
InChI=1S/C20H23NO4S/c1-3-24-20(23)18-14-9-5-7-11-16(14)26-19(18)21-17(22)12-25-15-10-6-4-8-13(15)2/h4,6,8,10H,3,5,7,9,11-12H2,1-2H3,(H,21,22)
InChIKey
BMTFKRVVECHSOY-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.13477 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14205 187.2
[M+Na]+ 396.12399 196.5
[M+NH4]+ 391.16859 194.3
[M+K]+ 412.09793 190.2
[M-H]- 372.12749 190.4
[M+Na-2H]- 394.10944 191.1
[M]+ 373.13422 189.6
[M]- 373.13532 189.6
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.