CID 739884

34576-94-8

Structural Information

Molecular Formula

C₉H₄Cl₂O₂S

SMILES

C1=CC2=C(C=C1Cl)SC(=C2Cl)C(=O)O

InChI

InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)

InChIKey

AAHPIJMQJAZYTM-UHFFFAOYSA-N

Compound name

3,6-dichloro-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 43
Patents: 245.93091 Da
Monoisotopic Mass: 4.1
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]+	246.93819	144.5
[M+Na]+	268.92013	157.8
[M-H]-	244.92363	149.1
[M+NH4]+	263.96473	166.8
[M+K]+	284.89407	151.5
[M+H-H2O]+	228.92817	142.4
[M+HCOO]-	290.92911	154.5
[M+CH3COO]-	304.94476	158.7
[M+Na-2H]-	266.90558	146.7
[M]+	245.93036	151.7
[M]-	245.93146	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe