CID 10214383

Thiotetronic acid

Structural Information

Molecular Formula
C4H4O2S
SMILES
C1C(=O)CSC1=O
InChI
InChI=1S/C4H4O2S/c5-3-1-4(6)7-2-3/h1-2H2
InChIKey
KJLXVAPBVMFHOL-UHFFFAOYSA-N
Compound name
thiolane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

486
Patents

115.9932 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.00048 119.0
[M+Na]+ 138.98242 128.2
[M-H]- 114.98592 123.3
[M+NH4]+ 134.02702 144.0
[M+K]+ 154.95636 127.3
[M+H-H2O]+ 98.990460 114.9
[M+HCOO]- 160.99140 138.6
[M+CH3COO]- 175.00705 164.3
[M+Na-2H]- 136.96787 121.5
[M]+ 115.99265 119.2
[M]- 115.99375 119.2
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