CID 815185

34576-96-0

Structural Information

Molecular Formula

C₁₀H₇ClO₂S

SMILES

CC1=CC2=C(C=C1)C(=C(S2)C(=O)O)Cl

InChI

InChI=1S/C10H7ClO2S/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)

InChIKey

KWGVHWHFCFSQAZ-UHFFFAOYSA-N

Compound name

3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 47
Patents: 225.98553 Da
Monoisotopic Mass: 3.8
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]+	226.99281	144.0
[M+Na]+	248.97475	158.2
[M+NH4]+	244.01935	153.8
[M+K]+	264.94869	151.0
[M-H]-	224.97825	146.2
[M+Na-2H]-	246.96020	149.6
[M]+	225.98498	147.5
[M]-	225.98608	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe