CID 86066610

2-(2-(methyldisulfanyl)phenyl)acetic acid

Structural Information

Molecular Formula

C₉H₁₀O₂S₂

SMILES

CSSC1=CC=CC=C1CC(=O)O

InChI

InChI=1S/C9H10O2S2/c1-12-13-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChIKey

LOPXATAJONGTDM-UHFFFAOYSA-N

Compound name

2-[2-(methyldisulfanyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 214.01222 Da
Monoisotopic Mass: 1.9
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]+	215.01950	142.7
[M+Na]+	237.00144	153.7
[M+NH4]+	232.04604	151.4
[M+K]+	252.97538	144.2
[M-H]-	213.00494	144.5
[M+Na-2H]-	234.98689	147.3
[M]+	214.01167	145.6
[M]-	214.01277	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe