CID 121186

1735-12-2

Structural Information

Molecular Formula

C₁₁H₁₀O₂S

SMILES

CC1=CC2=C(C=C1)SC=C2CC(=O)O

InChI

InChI=1S/C11H10O2S/c1-7-2-3-10-9(4-7)8(6-14-10)5-11(12)13/h2-4,6H,5H2,1H3,(H,12,13)

InChIKey

KYZMXUFJGWTSOX-UHFFFAOYSA-N

Compound name

2-(5-methyl-1-benzothiophen-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 13
Patents: 206.04015 Da
Monoisotopic Mass: 2.8
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]+	207.04743	142.2
[M+Na]+	229.02937	155.0
[M+NH4]+	224.07397	151.6
[M+K]+	245.00331	148.4
[M-H]-	205.03287	144.4
[M+Na-2H]-	227.01482	147.7
[M]+	206.03960	145.1
[M]-	206.04070	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe