CID 3557887

54717-84-9

Structural Information

Molecular Formula

C₇H₁₂O₂S₂

SMILES

CC1(SCCS1)CCC(=O)O

InChI

InChI=1S/C7H12O2S2/c1-7(3-2-6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9)

InChIKey

MCMHDCNNAZVZAV-UHFFFAOYSA-N

Compound name

3-(2-methyl-1,3-dithiolan-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4486
Patents: 192.02788 Da
Monoisotopic Mass: 1.5
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]+	193.03516	140.1
[M+Na]+	215.01710	146.7
[M-H]-	191.02060	141.7
[M+NH4]+	210.06170	162.9
[M+K]+	230.99104	144.0
[M+H-H2O]+	175.02514	136.3
[M+HCOO]-	237.02608	150.1
[M+CH3COO]-	251.04173	175.9
[M+Na-2H]-	213.00255	139.7
[M]+	192.02733	140.6
[M]-	192.02843	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe