CID 19437311

Sodium 2-aminoethyl thiosulphate

Structural Information

Molecular Formula
C2H7NO3S2
SMILES
C(COS(=O)(=S)O)N
InChI
InChI=1S/C2H7NO3S2/c3-1-2-6-8(4,5)7/h1-3H2,(H,4,5,7)
InChIKey
QKSDVFYLKRDMEA-UHFFFAOYSA-N
Compound name
2-hydroxysulfonothioyloxyethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

156.98674 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.994016 127.8
[M+Na]+ 179.975958 135.3
[M-H]- 155.979464 126.1
[M+NH4]+ 175.020563 147.5
[M+K]+ 195.949898 131.8
[M+H-H2O]+ 139.984000 122.8
[M+HCOO]- 201.984941 139.4
[M+CH3COO]- 216.000591 170.2
[M+Na-2H]- 177.961406 130.3
[M]+ 156.98619142 128.5
[M]- 156.98728858 128.5
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