CID 85972214

2-carboxyethyl-com

Structural Information

Molecular Formula
C4H8O5S2
SMILES
C(CS(=O)(=O)O)SCC(=O)O
InChI
InChI=1S/C4H8O5S2/c5-4(6)3-10-1-2-11(7,8)9/h1-3H2,(H,5,6)(H,7,8,9)
InChIKey
BMVIOTAEQYMCSL-UHFFFAOYSA-N
Compound name
2-(2-sulfoethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

199.98132 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.98860 138.3
[M+Na]+ 222.97054 145.0
[M-H]- 198.97404 135.5
[M+NH4]+ 218.01514 155.9
[M+K]+ 238.94448 141.6
[M+H-H2O]+ 182.97858 133.5
[M+HCOO]- 244.97952 147.3
[M+CH3COO]- 258.99517 173.5
[M+Na-2H]- 220.95599 139.6
[M]+ 199.98077 141.4
[M]- 199.98187 141.4
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.