CID 2798301

Oprea1_699717

Structural Information

Molecular Formula

C₁₉H₁₈N₂O₃

SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)C3=C(C=C(C=C3)OC)C(=O)O

InChI

InChI=1S/C19H18N2O3/c1-12-18(13(2)21(20-12)14-7-5-4-6-8-14)16-10-9-15(24-3)11-17(16)19(22)23/h4-11H,1-3H3,(H,22,23)

InChIKey

OWZHVGHNPCAULX-UHFFFAOYSA-N

Compound name

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 6
Patents: 322.13174 Da
Monoisotopic Mass: 3.8
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]+	323.139016	175.4
[M+Na]+	345.120958	184.8
[M-H]-	321.124464	182.5
[M+NH4]+	340.165563	188.2
[M+K]+	361.094898	179.8
[M+H-H2O]+	305.129000	166.1
[M+HCOO]-	367.129941	195.8
[M+CH3COO]-	381.145591	207.7
[M+Na-2H]-	343.106406	175.4
[M]+	322.13119142	178.5
[M]-	322.13228858	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe