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 133.2
[M+Na]+ 188.04777 138.7
[M-H]- 164.05127 131.1
[M+NH4]+ 183.09237 152.4
[M+K]+ 204.02171 132.3
[M+H-H2O]+ 148.05581 131.5
[M+HCOO]- 210.05675 146.0
[M+CH3COO]- 224.07240 166.2
[M+Na-2H]- 186.03322 134.7
[M]+ 165.05800 132.8
[M]- 165.05910 132.8
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.