CID 805325

(2e)-3-[3-(1-benzofuran-2-yl)-1-phenyl-1h-pyrazol-4-yl]prop-2-enoic acid

Structural Information

Molecular Formula
C20H14N2O3
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=CC=CC=C4O3)/C=C/C(=O)O
InChI
InChI=1S/C20H14N2O3/c23-19(24)11-10-15-13-22(16-7-2-1-3-8-16)21-20(15)18-12-14-6-4-5-9-17(14)25-18/h1-13H,(H,23,24)/b11-10+
InChIKey
RPBVHEVTQXVWDL-ZHACJKMWSA-N
Compound name
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

330.10043 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10771 175.8
[M+Na]+ 353.08965 185.6
[M-H]- 329.09315 184.7
[M+NH4]+ 348.13425 189.2
[M+K]+ 369.06359 180.5
[M+H-H2O]+ 313.09769 167.4
[M+HCOO]- 375.09863 197.1
[M+CH3COO]- 389.11428 187.6
[M+Na-2H]- 351.07510 177.9
[M]+ 330.09988 179.3
[M]- 330.10098 179.3
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

No patent data available for this compound.