CID 746768

3-[3-(4-chloro-phenyl)-1-phenyl-1h-pyrazol-4-yl]-acrylic acid

Structural Information

Molecular Formula
C18H13ClN2O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)/C=C/C(=O)O
InChI
InChI=1S/C18H13ClN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-12H,(H,22,23)/b11-8+
InChIKey
HMIZBFXFFBXNEB-DHZHZOJOSA-N
Compound name
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

324.06656 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07384 174.8
[M+Na]+ 347.05578 190.6
[M+NH4]+ 342.10038 182.1
[M+K]+ 363.02972 183.9
[M-H]- 323.05928 179.0
[M+Na-2H]- 345.04123 184.1
[M]+ 324.06601 178.5
[M]- 324.06711 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

No patent data available for this compound.