CID 6480677

Chembl372060

Structural Information

Molecular Formula
C20H14ClNO4
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(O2)C3=CC=CC=C3Cl)/C(=O)O
InChI
InChI=1S/C20H14ClNO4/c21-16-9-5-4-8-15(16)18-11-10-14(26-18)12-17(20(24)25)22-19(23)13-6-2-1-3-7-13/h1-12H,(H,22,23)(H,24,25)/b17-12-
InChIKey
MDOQKPLBHQPCBK-ATVHPVEESA-N
Compound name
(Z)-2-benzamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

367.06113 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06841 186.0
[M+Na]+ 390.05035 192.2
[M-H]- 366.05385 195.3
[M+NH4]+ 385.09495 197.8
[M+K]+ 406.02429 187.3
[M+H-H2O]+ 350.05839 178.4
[M+HCOO]- 412.05933 202.9
[M+CH3COO]- 426.07498 211.8
[M+Na-2H]- 388.03580 185.9
[M]+ 367.06058 188.3
[M]- 367.06168 188.3
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