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]+ 165.021606 126.0
[M+Na]+ 187.003548 132.1
[M-H]- 163.007054 128.4
[M+NH4]+ 182.048153 141.3
[M+K]+ 202.977488 134.0
[M+H-H2O]+ 147.011590 116.8
[M+HCOO]- 209.012531 141.5
[M+CH3COO]- 223.028181 174.1
[M+Na-2H]- 184.988996 129.0
[M]+ 164.01378142 136.3
[M]- 164.01487858 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