CID 22266655

2-oxo-7-methylthioheptanoic acid

Structural Information

Molecular Formula

C₈H₁₄O₃S

SMILES

CSCCCCCC(=O)C(=O)O

InChI

InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)

InChIKey

TWAIOPPFLZEXCO-UHFFFAOYSA-N

Compound name

7-methylsulfanyl-2-oxoheptanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 190.06636 Da
Monoisotopic Mass: 1.3
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]+	191.07364	142.1
[M+Na]+	213.05558	147.9
[M-H]-	189.05908	140.8
[M+NH4]+	208.10018	161.3
[M+K]+	229.02952	146.1
[M+H-H2O]+	173.06362	137.0
[M+HCOO]-	235.06456	157.3
[M+CH3COO]-	249.08021	180.2
[M+Na-2H]-	211.04103	141.9
[M]+	190.06581	145.9
[M]-	190.06691	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe