CID 12465788

4-methanesulfonylbutan-2-one

Structural Information

Molecular Formula
C5H10O3S
SMILES
CC(=O)CCS(=O)(=O)C
InChI
InChI=1S/C5H10O3S/c1-5(6)3-4-9(2,7)8/h3-4H2,1-2H3
InChIKey
DGSXOEUBLNVMSV-UHFFFAOYSA-N
Compound name
4-methylsulfonylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

150.03506 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.04234 127.5
[M+Na]+ 173.02428 135.9
[M-H]- 149.02778 128.4
[M+NH4]+ 168.06888 149.2
[M+K]+ 188.99822 135.2
[M+H-H2O]+ 133.03232 123.3
[M+HCOO]- 195.03326 144.8
[M+CH3COO]- 209.04891 172.4
[M+Na-2H]- 171.00973 131.1
[M]+ 150.03451 131.6
[M]- 150.03561 131.6
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