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

30
Patents

180.04562 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05290 139.0
[M+Na]+ 203.03484 147.4
[M+NH4]+ 198.07944 145.2
[M+K]+ 219.00878 142.2
[M-H]- 179.03834 136.1
[M+Na-2H]- 201.02029 140.3
[M]+ 180.04507 139.5
[M]- 180.04617 139.5
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