CID 60049

6274-27-7

Structural Information

Molecular Formula

C₈H₆Cl₂O₂S

SMILES

C1=CC(=C(C=C1Cl)SCC(=O)O)Cl

InChI

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

InChIKey

DCXXCTCEJFBLPD-UHFFFAOYSA-N

Compound name

2-(2,5-dichlorophenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 70
Patents: 235.94655 Da
Monoisotopic Mass: 3.3
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

literature stripe

Patent stripe

patents stripe