CID 71669232

2-(1,1-dioxidothietan-3-yl)acetic acid

Structural Information

Molecular Formula
C5H8O4S
SMILES
C1C(CS1(=O)=O)CC(=O)O
InChI
InChI=1S/C5H8O4S/c6-5(7)1-4-2-10(8,9)3-4/h4H,1-3H2,(H,6,7)
InChIKey
HHHLEQUHLBHPAI-UHFFFAOYSA-N
Compound name
2-(1,1-dioxothietan-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

164.01433 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02161 130.4
[M+Na]+ 187.00355 134.6
[M+NH4]+ 182.04815 134.5
[M+K]+ 202.97749 130.0
[M-H]- 163.00705 126.4
[M+Na-2H]- 184.98900 131.8
[M]+ 164.01378 128.8
[M]- 164.01488 128.8
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