CID 688699

98534-81-7

Structural Information

Molecular Formula

C₁₁H₇F₃N₂O₂

SMILES

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

InChI

InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)

InChIKey

SMPJBTIFNUUWGQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 178
Patents: 256.04596 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]+	257.05324	150.2
[M+Na]+	279.03518	159.9
[M-H]-	255.03868	149.9
[M+NH4]+	274.07978	165.5
[M+K]+	295.00912	155.8
[M+H-H2O]+	239.04322	140.3
[M+HCOO]-	301.04416	167.0
[M+CH3COO]-	315.05981	189.9
[M+Na-2H]-	277.02063	153.3
[M]+	256.04541	146.5
[M]-	256.04651	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe