CID 154718

5-sulfooxymethylfurfural

Structural Information

Molecular Formula
C6H6O6S
SMILES
C1=C(OC(=C1)C=O)COS(=O)(=O)O
InChI
InChI=1S/C6H6O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-3H,4H2,(H,8,9,10)
InChIKey
WVMJEBICTINBRO-UHFFFAOYSA-N
Compound name
(5-formylfuran-2-yl)methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

25
Patents

205.98851 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.99579 137.0
[M+Na]+ 228.97773 146.8
[M-H]- 204.98123 140.9
[M+NH4]+ 224.02233 156.2
[M+K]+ 244.95167 146.5
[M+H-H2O]+ 188.98577 132.6
[M+HCOO]- 250.98671 156.0
[M+CH3COO]- 265.00236 175.0
[M+Na-2H]- 226.96318 142.3
[M]+ 205.98796 143.8
[M]- 205.98906 143.8
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