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: 22
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]+	240.068886	151.6
[M+Na]+	262.050828	157.9
[M-H]-	238.054334	154.6
[M+NH4]+	257.095433	171.6
[M+K]+	278.024768	155.0
[M+H-H2O]+	222.058870	146.7
[M+HCOO]-	284.059811	166.4
[M+CH3COO]-	298.075461	189.4
[M+Na-2H]-	260.036276	151.5
[M]+	239.06106142	151.2
[M]-	239.06215858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe