CID 18715022

473254-30-7

Structural Information

Molecular Formula
C7H12O3S
SMILES
CC(=O)C1CCS(=O)(=O)CC1
InChI
InChI=1S/C7H12O3S/c1-6(8)7-2-4-11(9,10)5-3-7/h7H,2-5H2,1H3
InChIKey
LQAIPLKHRUJIPH-UHFFFAOYSA-N
Compound name
1-(1,1-dioxothian-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

176.05072 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.057996 132.7
[M+Na]+ 199.039938 139.9
[M-H]- 175.043444 136.2
[M+NH4]+ 194.084543 155.1
[M+K]+ 215.013878 138.7
[M+H-H2O]+ 159.047980 128.5
[M+HCOO]- 221.048921 148.3
[M+CH3COO]- 235.064571 175.4
[M+Na-2H]- 197.025386 135.5
[M]+ 176.05017142 132.2
[M]- 176.05126858 132.2
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