CID 605988

4-methylbenzo[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₈O₂S

SMILES

CC1=C2C=C(SC2=CC=C1)C(=O)O

InChI

InChI=1S/C10H8O2S/c1-6-3-2-4-8-7(6)5-9(13-8)10(11)12/h2-5H,1H3,(H,11,12)

InChIKey

OCANRQFAJMJHTR-UHFFFAOYSA-N

Compound name

4-methyl-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 192.0245 Da
Monoisotopic Mass: 3.2
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]+	193.03178	137.8
[M+Na]+	215.01372	150.8
[M+NH4]+	210.05832	147.4
[M+K]+	230.98766	144.4
[M-H]-	191.01722	139.9
[M+Na-2H]-	212.99917	143.5
[M]+	192.02395	140.7
[M]-	192.02505	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe