CID 22598572

4-(dimethylsulfaniumyl)-2-hydroxybutanoate

Structural Information

Molecular Formula
C6H13O3S
SMILES
C[S+](C)CCC(C(=O)O)O
InChI
InChI=1S/C6H12O3S/c1-10(2)4-3-5(7)6(8)9/h5,7H,3-4H2,1-2H3/p+1
InChIKey
BEBZGOSIJCIAKQ-UHFFFAOYSA-O
Compound name
(3-carboxy-3-hydroxypropyl)-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

165.05855 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06583 131.8
[M+Na]+ 188.04777 141.2
[M+NH4]+ 183.09237 139.6
[M+K]+ 204.02171 137.6
[M-H]- 164.05127 130.9
[M+Na-2H]- 186.03322 133.5
[M]+ 165.05800 133.3
[M]- 165.05910 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.