CID 728841

Ec 605-999-2

Structural Information

Molecular Formula
C8H6O6S
SMILES
C1COC2=C(SC(=C2O1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O6S/c9-7(10)5-3-4(14-2-1-13-3)6(15-5)8(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKey
NWIYUAISDYJVMZ-UHFFFAOYSA-N
Compound name
2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

245
Patents

229.98851 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.99579 143.1
[M+Na]+ 252.97773 150.8
[M-H]- 228.98123 146.6
[M+NH4]+ 248.02233 160.2
[M+K]+ 268.95167 151.3
[M+H-H2O]+ 212.98577 139.3
[M+HCOO]- 274.98671 155.6
[M+CH3COO]- 289.00236 180.8
[M+Na-2H]- 250.96318 145.8
[M]+ 229.98796 146.2
[M]- 229.98906 146.2
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