CID 44237314

2-oxo-8-methylthiooctanoic acid

Structural Information

Molecular Formula

C₉H₁₆O₃S

SMILES

CSCCCCCCC(=O)C(=O)O

InChI

InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)

InChIKey

QDZNKMGEHAHOTA-UHFFFAOYSA-N

Compound name

8-methylsulfanyl-2-oxooctanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 204.08202 Da
Monoisotopic Mass: 1.9
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]+	205.089296	146.6
[M+Na]+	227.071238	151.9
[M-H]-	203.074744	145.0
[M+NH4]+	222.115843	165.2
[M+K]+	243.045178	149.9
[M+H-H2O]+	187.079280	141.2
[M+HCOO]-	249.080221	161.4
[M+CH3COO]-	263.095871	183.2
[M+Na-2H]-	225.056686	145.9
[M]+	204.08147142	150.8
[M]-	204.08256858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe