CID 28530

17413-74-0

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂S

SMILES

CC(C)(C(=O)O)SC1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H11ClO2S/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)

InChIKey

GUOJPBXXOMDAGO-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 230.01683 Da
Monoisotopic Mass: 3.2
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]+	231.02411	146.0
[M+Na]+	253.00605	154.5
[M-H]-	229.00955	148.9
[M+NH4]+	248.05065	165.0
[M+K]+	268.97999	150.0
[M+H-H2O]+	213.01409	142.0
[M+HCOO]-	275.01503	157.1
[M+CH3COO]-	289.03068	184.8
[M+Na-2H]-	250.99150	148.6
[M]+	230.01628	150.0
[M]-	230.01738	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe