CID 122638320

Schembl18169428

Structural Information

Molecular Formula
C7H8O4S
SMILES
C1=CSC=C1C(C(C(=O)O)O)O
InChI
InChI=1S/C7H8O4S/c8-5(6(9)7(10)11)4-1-2-12-3-4/h1-3,5-6,8-9H,(H,10,11)
InChIKey
UFONREMMAGVNKJ-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-3-thiophen-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

188.01433 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.021606 139.6
[M+Na]+ 211.003548 145.6
[M-H]- 187.007054 139.3
[M+NH4]+ 206.048153 158.9
[M+K]+ 226.977488 143.7
[M+H-H2O]+ 171.011590 134.8
[M+HCOO]- 233.012531 153.5
[M+CH3COO]- 247.028181 171.5
[M+Na-2H]- 208.988996 138.4
[M]+ 188.01378142 139.2
[M]- 188.01487858 139.2
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