CID 2806244

2-methyl-1,4-oxathiane 4,4-dioxide

Structural Information

Molecular Formula
C5H10O3S
SMILES
CC1CS(=O)(=O)CCO1
InChI
InChI=1S/C5H10O3S/c1-5-4-9(6,7)3-2-8-5/h5H,2-4H2,1H3
InChIKey
GCJJEHUKJYBORE-UHFFFAOYSA-N
Compound name
2-methyl-1,4-oxathiane 4,4-dioxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

17
Patents

150.03506 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.042336 123.9
[M+Na]+ 173.024278 132.1
[M-H]- 149.027784 128.5
[M+NH4]+ 168.068883 146.3
[M+K]+ 188.998218 132.6
[M+H-H2O]+ 133.032320 119.9
[M+HCOO]- 195.033261 140.4
[M+CH3COO]- 209.048911 169.3
[M+Na-2H]- 171.009726 129.8
[M]+ 150.03451142 124.5
[M]- 150.03560858 124.5
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