CID 122706112

2-chloro-2-hydroxyethyl-com

Structural Information

Molecular Formula
C4H9ClO4S2
SMILES
C(CS(=O)(=O)O)SCC(O)Cl
InChI
InChI=1S/C4H9ClO4S2/c5-4(6)3-10-1-2-11(7,8)9/h4,6H,1-3H2,(H,7,8,9)
InChIKey
OAXHWPMAMSDLAZ-UHFFFAOYSA-N
Compound name
2-(2-chloro-2-hydroxyethyl)sulfanylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

219.96307 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.97035 139.2
[M+Na]+ 242.95229 146.3
[M-H]- 218.95579 136.9
[M+NH4]+ 237.99689 157.2
[M+K]+ 258.92623 141.5
[M+H-H2O]+ 202.96033 136.1
[M+HCOO]- 264.96127 143.6
[M+CH3COO]- 278.97692 176.1
[M+Na-2H]- 240.93774 140.2
[M]+ 219.96252 143.2
[M]- 219.96362 143.2
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.