CID 45127

63905-80-6

Structural Information

Molecular Formula
C8H8O4S
SMILES
C1C(C(=O)C=CC1=O)SCC(=O)O
InChI
InChI=1S/C8H8O4S/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-2,7H,3-4H2,(H,11,12)
InChIKey
XLWKTDSFCJIEQG-UHFFFAOYSA-N
Compound name
2-(2,5-dioxocyclohex-3-en-1-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.01433 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02161 141.0
[M+Na]+ 223.00355 150.7
[M+NH4]+ 218.04815 147.9
[M+K]+ 238.97749 144.6
[M-H]- 199.00705 140.7
[M+Na-2H]- 220.98900 143.8
[M]+ 200.01378 142.4
[M]- 200.01488 142.4
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

No patent data available for this compound.