CID 206205

43153-09-9

Structural Information

Molecular Formula

C₁₂H₁₄O₂S₂

SMILES

CC(C1=CC=C(C=C1)C2SCCS2)C(=O)O

InChI

InChI=1S/C12H14O2S2/c1-8(11(13)14)9-2-4-10(5-3-9)12-15-6-7-16-12/h2-5,8,12H,6-7H2,1H3,(H,13,14)

InChIKey

DJTZSGUITGHJEF-UHFFFAOYSA-N

Compound name

2-[4-(1,3-dithiolan-2-yl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.04352 Da
Monoisotopic Mass: 3.0
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]+	255.050796	155.9
[M+Na]+	277.032738	162.0
[M-H]-	253.036244	160.9
[M+NH4]+	272.077343	174.5
[M+K]+	293.006678	157.8
[M+H-H2O]+	237.040780	150.6
[M+HCOO]-	299.041721	165.3
[M+CH3COO]-	313.057371	188.6
[M+Na-2H]-	275.018186	152.7
[M]+	254.04297142	155.5
[M]-	254.04406858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.