CID 6480696

Chembl363178

Structural Information

Molecular Formula
C21H14F3NO5
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(O2)C3=CC(=CC=C3)OC(F)(F)F)/C(=O)O
InChI
InChI=1S/C21H14F3NO5/c22-21(23,24)30-16-8-4-7-14(11-16)18-10-9-15(29-18)12-17(20(27)28)25-19(26)13-5-2-1-3-6-13/h1-12H,(H,25,26)(H,27,28)/b17-12-
InChIKey
LIARURVOXXKATK-ATVHPVEESA-N
Compound name
(Z)-2-benzamido-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

417.0824 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.08968 193.1
[M+Na]+ 440.07162 198.4
[M-H]- 416.07512 198.4
[M+NH4]+ 435.11622 201.7
[M+K]+ 456.04556 195.1
[M+H-H2O]+ 400.07966 182.3
[M+HCOO]- 462.08060 209.5
[M+CH3COO]- 476.09625 221.0
[M+Na-2H]- 438.05707 192.7
[M]+ 417.08185 190.8
[M]- 417.08295 190.8
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