CID 2778946

149609-86-9

Structural Information

Molecular Formula

C₁₁H₇ClO₂S₂

SMILES

C1=CC(=CC=C1SC2=CSC=C2C(=O)O)Cl

InChI

InChI=1S/C11H7ClO2S2/c12-7-1-3-8(4-2-7)16-10-6-15-5-9(10)11(13)14/h1-6H,(H,13,14)

InChIKey

UKDSGGJQRSNTHC-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)sulfanylthiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 28
Patents: 269.9576 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]+	270.96488	154.3
[M+Na]+	292.94682	164.7
[M-H]-	268.95032	160.7
[M+NH4]+	287.99142	173.7
[M+K]+	308.92076	158.1
[M+H-H2O]+	252.95486	150.2
[M+HCOO]-	314.95580	163.4
[M+CH3COO]-	328.97145	166.9
[M+Na-2H]-	290.93227	153.2
[M]+	269.95705	158.9
[M]-	269.95815	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe