CID 3034372

Glyceryl monothioglycolate

Structural Information

Molecular Formula
C5H10O4S
SMILES
C(C(COC(=O)CS)O)O
InChI
InChI=1S/C5H10O4S/c6-1-4(7)2-9-5(8)3-10/h4,6-7,10H,1-3H2
InChIKey
DOGJSOZYUGJVKS-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 2-sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

34
References

3118
Patents

166.02998 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03726 133.6
[M+Na]+ 189.01920 139.8
[M-H]- 165.02270 131.3
[M+NH4]+ 184.06380 153.1
[M+K]+ 204.99314 139.0
[M+H-H2O]+ 149.02724 128.9
[M+HCOO]- 211.02818 148.3
[M+CH3COO]- 225.04383 170.9
[M+Na-2H]- 187.00465 134.4
[M]+ 166.02943 136.4
[M]- 166.03053 136.4
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