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]+ 331.107706 175.8
[M+Na]+ 353.089648 185.6
[M-H]- 329.093154 184.7
[M+NH4]+ 348.134253 189.2
[M+K]+ 369.063588 180.5
[M+H-H2O]+ 313.097690 167.4
[M+HCOO]- 375.098631 197.1
[M+CH3COO]- 389.114281 187.6
[M+Na-2H]- 351.075096 177.9
[M]+ 330.09988142 179.3
[M]- 330.10097858 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.