CID 6412

Methyl sulfate

Structural Information

Molecular Formula
CH4O4S
SMILES
COS(=O)(=O)O
InChI
InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
InChIKey
JZMJDSHXVKJFKW-UHFFFAOYSA-N
Compound name
methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

200
References

130717
Patents

111.98303 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.99031 114.8
[M+Na]+ 134.97225 124.2
[M-H]- 110.97575 114.7
[M+NH4]+ 130.01685 137.3
[M+K]+ 150.94619 124.1
[M+H-H2O]+ 94.980290 111.2
[M+HCOO]- 156.98123 133.0
[M+CH3COO]- 170.99688 159.8
[M+Na-2H]- 132.95770 121.1
[M]+ 111.98248 118.2
[M]- 111.98358 118.2
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