CID 381102

4-(5-formylfuran-2-yl)benzenesulfonic acid

Structural Information

Molecular Formula
C11H8O5S
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C=O)S(=O)(=O)O
InChI
InChI=1S/C11H8O5S/c12-7-9-3-6-11(16-9)8-1-4-10(5-2-8)17(13,14)15/h1-7H,(H,13,14,15)
InChIKey
KUJZJDRDSDDLRJ-UHFFFAOYSA-N
Compound name
4-(5-formylfuran-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

252.00925 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01653 150.8
[M+Na]+ 274.99847 161.2
[M-H]- 251.00197 158.3
[M+NH4]+ 270.04307 168.4
[M+K]+ 290.97241 158.9
[M+H-H2O]+ 235.00651 145.7
[M+HCOO]- 297.00745 169.8
[M+CH3COO]- 311.02310 184.9
[M+Na-2H]- 272.98392 155.2
[M]+ 252.00870 156.0
[M]- 252.00980 156.0
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