CID 4962124

5-[(benzenesulfonyl)methyl]furan-2-carboxylic acid

Structural Information

Molecular Formula
C12H10O5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C12H10O5S/c13-12(14)11-7-6-9(17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKey
JAYCQRGXFORAAZ-UHFFFAOYSA-N
Compound name
5-(benzenesulfonylmethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

266.0249 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.03218 155.9
[M+Na]+ 289.01412 164.6
[M-H]- 265.01762 162.9
[M+NH4]+ 284.05872 172.5
[M+K]+ 304.98806 162.6
[M+H-H2O]+ 249.02216 150.5
[M+HCOO]- 311.02310 173.5
[M+CH3COO]- 325.03875 187.5
[M+Na-2H]- 286.99957 159.4
[M]+ 266.02435 160.5
[M]- 266.02545 160.5
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