CID 6497

Dimethyl sulfate

Structural Information

Molecular Formula
C2H6O4S
SMILES
COS(=O)(=O)OC
InChI
InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3
InChIKey
VAYGXNSJCAHWJZ-UHFFFAOYSA-N
Compound name
dimethyl sulfate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

867
References

122474
Patents

125.99868 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.00596 118.5
[M+Na]+ 148.98790 128.0
[M-H]- 124.99140 119.8
[M+NH4]+ 144.03250 141.3
[M+K]+ 164.96184 128.6
[M+H-H2O]+ 108.99594 114.5
[M+HCOO]- 170.99688 137.9
[M+CH3COO]- 185.01253 165.6
[M+Na-2H]- 146.97335 124.8
[M]+ 125.99813 124.2
[M]- 125.99923 124.2
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