CID 98682

5919-29-9

Structural Information

Molecular Formula

C₁₃H₁₇NO₃S

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C

InChI

InChI=1S/C13H17NO3S/c1-3-17-13(16)11-9-6-4-5-7-10(9)18-12(11)14-8(2)15/h3-7H2,1-2H3,(H,14,15)

InChIKey

MYGDFSFTVVUJHF-UHFFFAOYSA-N

Compound name

ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 267.09293 Da
Monoisotopic Mass: 3.1
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]+	268.100206	160.8
[M+Na]+	290.082148	166.7
[M-H]-	266.085654	164.9
[M+NH4]+	285.126753	180.5
[M+K]+	306.056088	164.3
[M+H-H2O]+	250.090190	155.3
[M+HCOO]-	312.091131	176.5
[M+CH3COO]-	326.106781	197.2
[M+Na-2H]-	288.067596	160.1
[M]+	267.09238142	162.9
[M]-	267.09347858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe