CID 540569

13130-43-3

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S

SMILES

CC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)O

InChI

InChI=1S/C11H13NO3S/c1-6(13)12-10-9(11(14)15)7-4-2-3-5-8(7)16-10/h2-5H2,1H3,(H,12,13)(H,14,15)

InChIKey

YQJPHNLITLRBAJ-UHFFFAOYSA-N

Compound name

2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 239.06161 Da
Monoisotopic Mass: 2.4
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]+	240.06889	151.6
[M+Na]+	262.05083	157.9
[M-H]-	238.05433	154.6
[M+NH4]+	257.09543	171.6
[M+K]+	278.02477	155.0
[M+H-H2O]+	222.05887	146.7
[M+HCOO]-	284.05981	166.4
[M+CH3COO]-	298.07546	189.4
[M+Na-2H]-	260.03628	151.5
[M]+	239.06106	151.2
[M]-	239.06216	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe