CID 19834209

Schembl579015

Structural Information

Molecular Formula

C₇H₁₂O₄S

SMILES

COC(=O)CCSCCC(=O)O

InChI

InChI=1S/C7H12O4S/c1-11-7(10)3-5-12-4-2-6(8)9/h2-5H2,1H3,(H,8,9)

InChIKey

KNNRUVZCMYNZKW-UHFFFAOYSA-N

Compound name

3-(3-methoxy-3-oxopropyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 192.04562 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]+	193.052896	140.8
[M+Na]+	215.034838	146.9
[M-H]-	191.038344	139.6
[M+NH4]+	210.079443	159.9
[M+K]+	231.008778	145.9
[M+H-H2O]+	175.042880	135.7
[M+HCOO]-	237.043821	156.6
[M+CH3COO]-	251.059471	178.5
[M+Na-2H]-	213.020286	141.2
[M]+	192.04507142	145.6
[M]-	192.04616858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe