CID 5169045

98534-83-9

Structural Information

Molecular Formula

C₁₂H₉F₃N₂O₃

SMILES

COC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F

InChI

InChI=1S/C12H9F3N2O3/c1-20-8-4-2-7(3-5-8)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)

InChIKey

KABDVMIQQQDCGP-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 286.05652 Da
Monoisotopic Mass: 2.3
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]+	287.06380	164.3
[M+Na]+	309.04574	172.7
[M+NH4]+	304.09034	167.6
[M+K]+	325.01968	170.9
[M-H]-	285.04924	160.1
[M+Na-2H]-	307.03119	167.4
[M]+	286.05597	163.8
[M]-	286.05707	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe