CID 4181577

5-(benzenesulfonyl)furan-2-carboxylic acid

Structural Information

Molecular Formula
C11H8O5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(O2)C(=O)O
InChI
InChI=1S/C11H8O5S/c12-11(13)9-6-7-10(16-9)17(14,15)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey
TYCIQFHQQLLQDA-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

252.00925 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01653 151.3
[M+Na]+ 274.99847 160.5
[M-H]- 251.00197 158.5
[M+NH4]+ 270.04307 168.5
[M+K]+ 290.97241 158.7
[M+H-H2O]+ 235.00651 146.1
[M+HCOO]- 297.00745 169.3
[M+CH3COO]- 311.02310 184.6
[M+Na-2H]- 272.98392 155.3
[M]+ 252.00870 155.5
[M]- 252.00980 155.5
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