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 138.4
[M+Na]+ 223.00355 145.8
[M-H]- 199.00705 140.8
[M+NH4]+ 218.04815 157.3
[M+K]+ 238.97749 143.3
[M+H-H2O]+ 183.01159 133.3
[M+HCOO]- 245.01253 154.0
[M+CH3COO]- 259.02818 179.0
[M+Na-2H]- 220.98900 139.3
[M]+ 200.01378 139.3
[M]- 200.01488 139.3
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

No patent data available for this compound.