CID 16682

Asparagusic acid

Structural Information

Molecular Formula

C₄H₆O₂S₂

SMILES

C1C(CSS1)C(=O)O

InChI

InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)

InChIKey

AYGMEFRECNWRJC-UHFFFAOYSA-N

Compound name

dithiolane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 13
References: 235
Patents: 149.98093 Da
Monoisotopic Mass: 0.2
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]+	150.98821	128.1
[M+Na]+	172.97015	135.9
[M+NH4]+	168.01475	137.1
[M+K]+	188.94409	129.7
[M-H]-	148.97365	128.7
[M+Na-2H]-	170.95560	130.2
[M]+	149.98038	130.0
[M]-	149.98148	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe