CID 988209

299950-97-3

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	374.142046	188.5
[M+Na]+	396.123988	193.2
[M-H]-	372.127494	195.4
[M+NH4]+	391.168593	203.5
[M+K]+	412.097928	189.6
[M+H-H2O]+	356.132030	181.3
[M+HCOO]-	418.132971	203.6
[M+CH3COO]-	432.148621	217.2
[M+Na-2H]-	394.109436	186.5
[M]+	373.13422142	192.4
[M]-	373.13531858	192.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.