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]+ 201.021606 138.4
[M+Na]+ 223.003548 145.8
[M-H]- 199.007054 140.8
[M+NH4]+ 218.048153 157.3
[M+K]+ 238.977488 143.3
[M+H-H2O]+ 183.011590 133.3
[M+HCOO]- 245.012531 154.0
[M+CH3COO]- 259.028181 179.0
[M+Na-2H]- 220.988996 139.3
[M]+ 200.01378142 139.3
[M]- 200.01487858 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.