CID 6480701

Chembl192108

Structural Information

Molecular Formula
C20H16N2O6S
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(O2)C3=CC=C(C=C3)S(=O)(=O)N)/C(=O)O
InChI
InChI=1S/C20H16N2O6S/c21-29(26,27)16-9-6-13(7-10-16)18-11-8-15(28-18)12-17(20(24)25)22-19(23)14-4-2-1-3-5-14/h1-12H,(H,22,23)(H,24,25)(H2,21,26,27)/b17-12-
InChIKey
JRQIFGAMLMGXKO-ATVHPVEESA-N
Compound name
(Z)-2-benzamido-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

412.0729 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08018 195.4
[M+Na]+ 435.06212 200.1
[M-H]- 411.06562 204.3
[M+NH4]+ 430.10672 204.1
[M+K]+ 451.03606 196.9
[M+H-H2O]+ 395.07016 187.5
[M+HCOO]- 457.07110 211.4
[M+CH3COO]- 471.08675 220.4
[M+Na-2H]- 433.04757 195.7
[M]+ 412.07235 196.7
[M]- 412.07345 196.7
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