CID 16907

Methyl thioglycolate

Structural Information

Molecular Formula
C3H6O2S
SMILES
COC(=O)CS
InChI
InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3
InChIKey
MKIJJIMOAABWGF-UHFFFAOYSA-N
Compound name
methyl 2-sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

20
References

11261
Patents

106.00885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.01613 116.8
[M+Na]+ 128.99807 125.3
[M-H]- 105.00157 117.9
[M+NH4]+ 124.04267 140.4
[M+K]+ 144.97201 125.6
[M+H-H2O]+ 89.006110 112.6
[M+HCOO]- 151.00705 135.7
[M+CH3COO]- 165.02270 165.3
[M+Na-2H]- 126.98352 120.6
[M]+ 106.00830 120.5
[M]- 106.00940 120.5
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