CID 6004

Ethyl hydrogen sulfate

Structural Information

Molecular Formula
C2H6O4S
SMILES
CCOS(=O)(=O)O
InChI
InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)
InChIKey
KIWBPDUYBMNFTB-UHFFFAOYSA-N
Compound name
ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

580
References

75435
Patents

125.99868 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.00596 119.3
[M+Na]+ 148.98790 128.3
[M-H]- 124.99140 119.1
[M+NH4]+ 144.03250 141.3
[M+K]+ 164.96184 127.9
[M+H-H2O]+ 108.99594 115.5
[M+HCOO]- 170.99688 137.2
[M+CH3COO]- 185.01253 162.9
[M+Na-2H]- 146.97335 125.1
[M]+ 125.99813 123.1
[M]- 125.99923 123.1
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