CID 2724001

31795-44-5

Structural Information

Molecular Formula
C5H4O5S
SMILES
C1=C(OC(=C1)S(=O)(=O)O)C=O
InChI
InChI=1S/C5H4O5S/c6-3-4-1-2-5(10-4)11(7,8)9/h1-3H,(H,7,8,9)
InChIKey
URIMPWMBVPNFDM-UHFFFAOYSA-N
Compound name
5-formylfuran-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

338
Patents

175.97795 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.98523 129.6
[M+Na]+ 198.96717 140.2
[M-H]- 174.97067 133.8
[M+NH4]+ 194.01177 150.2
[M+K]+ 214.94111 139.6
[M+H-H2O]+ 158.97521 125.7
[M+HCOO]- 220.97615 148.8
[M+CH3COO]- 234.99180 169.8
[M+Na-2H]- 196.95262 135.2
[M]+ 175.97740 134.7
[M]- 175.97850 134.7
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