CID 972732

3-{[(furan-2-yl)methyl]sulfamoyl}benzoic acid

Structural Information

Molecular Formula
C12H11NO5S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCC2=CC=CO2)C(=O)O
InChI
InChI=1S/C12H11NO5S/c14-12(15)9-3-1-5-11(7-9)19(16,17)13-8-10-4-2-6-18-10/h1-7,13H,8H2,(H,14,15)
InChIKey
WGFFBVJRQFLJBY-UHFFFAOYSA-N
Compound name
3-(furan-2-ylmethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

281.0358 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.043076 159.8
[M+Na]+ 304.025018 167.4
[M-H]- 280.028524 166.5
[M+NH4]+ 299.069623 175.2
[M+K]+ 319.998958 165.2
[M+H-H2O]+ 264.033060 153.7
[M+HCOO]- 326.034001 178.2
[M+CH3COO]- 340.049651 192.7
[M+Na-2H]- 302.010466 163.9
[M]+ 281.03525142 163.5
[M]- 281.03634858 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe