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

1
Patents

204.08202 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08930 146.6
[M+Na]+ 227.07124 151.9
[M-H]- 203.07474 145.0
[M+NH4]+ 222.11584 165.2
[M+K]+ 243.04518 149.9
[M+H-H2O]+ 187.07928 141.2
[M+HCOO]- 249.08022 161.4
[M+CH3COO]- 263.09587 183.2
[M+Na-2H]- 225.05669 145.9
[M]+ 204.08147 150.8
[M]- 204.08257 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe