CID 71669232

1394319-63-1

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

19
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 126.0
[M+Na]+ 187.00355 132.1
[M-H]- 163.00705 128.4
[M+NH4]+ 182.04815 141.3
[M+K]+ 202.97749 134.0
[M+H-H2O]+ 147.01159 116.8
[M+HCOO]- 209.01253 141.5
[M+CH3COO]- 223.02818 174.1
[M+Na-2H]- 184.98900 129.0
[M]+ 164.01378 136.3
[M]- 164.01488 136.3
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