CID 746768

(2e)-3-[3-(4-chlorophenyl)-1-phenyl-1h-pyrazol-4-yl]prop-2-enoic 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]+ 325.073836 174.2
[M+Na]+ 347.055778 183.5
[M-H]- 323.059284 180.4
[M+NH4]+ 342.100383 187.3
[M+K]+ 363.029718 175.8
[M+H-H2O]+ 307.063820 165.1
[M+HCOO]- 369.064761 190.3
[M+CH3COO]- 383.080411 185.1
[M+Na-2H]- 345.041226 175.5
[M]+ 324.06601142 176.1
[M]- 324.06710858 176.1
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.