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

15
Patents

150.03506 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.042336 127.5
[M+Na]+ 173.024278 135.9
[M-H]- 149.027784 128.4
[M+NH4]+ 168.068883 149.2
[M+K]+ 188.998218 135.2
[M+H-H2O]+ 133.032320 123.3
[M+HCOO]- 195.033261 144.8
[M+CH3COO]- 209.048911 172.4
[M+Na-2H]- 171.009726 131.1
[M]+ 150.03451142 131.6
[M]- 150.03560858 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