CID 2474270

4-(1,3-dithiolan-2-yl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂S₂

SMILES

C1CSC(S1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C10H10O2S2/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10/h1-4,10H,5-6H2,(H,11,12)

InChIKey

TUFUEXHGSDXLLE-UHFFFAOYSA-N

Compound name

4-(1,3-dithiolan-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 226.01222 Da
Monoisotopic Mass: 2.5
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]+	227.01950	147.2
[M+Na]+	249.00144	154.6
[M-H]-	225.00494	152.5
[M+NH4]+	244.04604	167.0
[M+K]+	264.97538	150.3
[M+H-H2O]+	209.00948	142.1
[M+HCOO]-	271.01042	158.4
[M+CH3COO]-	285.02607	181.9
[M+Na-2H]-	246.98689	145.8
[M]+	226.01167	146.6
[M]-	226.01277	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe