CID 440126

S-methyl d-thioglycerate

Structural Information

Molecular Formula
C4H8O3S
SMILES
CSC(=O)[C@@H](CO)O
InChI
InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1
InChIKey
OKHCZJYTWZIFMC-GSVOUGTGSA-N
Compound name
S-methyl (2R)-2,3-dihydroxypropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.01941 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.026686 126.2
[M+Na]+ 159.008628 133.0
[M-H]- 135.012134 124.1
[M+NH4]+ 154.053233 147.0
[M+K]+ 174.982568 131.9
[M+H-H2O]+ 119.016670 122.0
[M+HCOO]- 181.017611 140.9
[M+CH3COO]- 195.033261 165.8
[M+Na-2H]- 156.994076 127.4
[M]+ 136.01886142 127.2
[M]- 136.01995858 127.2
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