CID 2828993

[(3,4-dichlorophenyl)thio]acetic acid

Structural Information

Molecular Formula

C₈H₆Cl₂O₂S

SMILES

C1=CC(=C(C=C1SCC(=O)O)Cl)Cl

InChI

InChI=1S/C8H6Cl2O2S/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)

InChIKey

KBDQNOMRWXPWIY-UHFFFAOYSA-N

Compound name

2-(3,4-dichlorophenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 235.94655 Da
Monoisotopic Mass: 3.5
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]+	236.95383	140.5
[M+Na]+	258.93577	150.5
[M-H]-	234.93927	143.2
[M+NH4]+	253.98037	159.8
[M+K]+	274.90971	144.8
[M+H-H2O]+	218.94381	137.6
[M+HCOO]-	280.94475	148.7
[M+CH3COO]-	294.96040	184.3
[M+Na-2H]-	256.92122	142.1
[M]+	235.94600	145.4
[M]-	235.94710	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe