CID 6480694

Chembl364460

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
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

patents stripe