CID 12424891

Methyl 4-methanesulfonylbutanoate

Structural Information

Molecular Formula
C6H12O4S
SMILES
COC(=O)CCCS(=O)(=O)C
InChI
InChI=1S/C6H12O4S/c1-10-6(7)4-3-5-11(2,8)9/h3-5H2,1-2H3
InChIKey
AXBHSQJTKHWHLX-UHFFFAOYSA-N
Compound name
methyl 4-methylsulfonylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

180.04562 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.052896 135.4
[M+Na]+ 203.034838 143.3
[M-H]- 179.038344 136.1
[M+NH4]+ 198.079443 156.0
[M+K]+ 219.008778 142.8
[M+H-H2O]+ 163.042880 130.9
[M+HCOO]- 225.043821 152.7
[M+CH3COO]- 239.059471 176.8
[M+Na-2H]- 201.020286 138.7
[M]+ 180.04507142 141.3
[M]- 180.04616858 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe