CID 6480697

Chembl195565

Structural Information

Molecular Formula
C20H14N2O6
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])/C(=O)O
InChI
InChI=1S/C20H14N2O6/c23-19(14-4-2-1-3-5-14)21-17(20(24)25)12-16-10-11-18(28-16)13-6-8-15(9-7-13)22(26)27/h1-12H,(H,21,23)(H,24,25)/b17-12-
InChIKey
YCAJVGJEWCQJII-ATVHPVEESA-N
Compound name
(Z)-2-benzamido-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.08517 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09245 186.8
[M+Na]+ 401.07439 189.5
[M-H]- 377.07789 195.8
[M+NH4]+ 396.11899 195.6
[M+K]+ 417.04833 182.9
[M+H-H2O]+ 361.08243 182.3
[M+HCOO]- 423.08337 208.8
[M+CH3COO]- 437.09902 209.0
[M+Na-2H]- 399.05984 189.4
[M]+ 378.08462 184.9
[M]- 378.08572 184.9
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

No patent data available for this compound.