CID 3015046

Sodium acetyl sulphate

Structural Information

Molecular Formula
C2H4O5S
SMILES
CC(=O)OS(=O)(=O)O
InChI
InChI=1S/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)
InChIKey
HZWXJJCSDBQVLF-UHFFFAOYSA-N
Compound name
sulfo acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3290
Patents

139.97795 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.985226 121.0
[M+Na]+ 162.967168 129.9
[M-H]- 138.970674 120.8
[M+NH4]+ 158.011773 142.2
[M+K]+ 178.941108 129.8
[M+H-H2O]+ 122.975210 117.1
[M+HCOO]- 184.976151 138.2
[M+CH3COO]- 198.991801 164.2
[M+Na-2H]- 160.952616 125.9
[M]+ 139.97740142 124.8
[M]- 139.97849858 124.8
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