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]+ 282.04308 159.8
[M+Na]+ 304.02502 167.4
[M-H]- 280.02852 166.5
[M+NH4]+ 299.06962 175.2
[M+K]+ 319.99896 165.2
[M+H-H2O]+ 264.03306 153.7
[M+HCOO]- 326.03400 178.2
[M+CH3COO]- 340.04965 192.7
[M+Na-2H]- 302.01047 163.9
[M]+ 281.03525 163.5
[M]- 281.03635 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