CID 882303

380910-52-1

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₂

SMILES

CC1=CC=C(C=C1)C2=NN(C=C2C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C17H14N2O2/c1-12-7-9-13(10-8-12)16-15(17(20)21)11-19(18-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)

InChIKey

JQKBZECDRHDIIL-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 278.10553 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.11281	163.4
[M+Na]+	301.09475	172.0
[M-H]-	277.09825	170.0
[M+NH4]+	296.13935	177.5
[M+K]+	317.06869	166.8
[M+H-H2O]+	261.10279	154.2
[M+HCOO]-	323.10373	184.3
[M+CH3COO]-	337.11938	175.1
[M+Na-2H]-	299.08020	165.8
[M]+	278.10498	163.5
[M]-	278.10608	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe