CID 46942026

1277167-99-3

Structural Information

Molecular Formula

C₁₁H₇F₃N₂O₃

SMILES

C1=CC(=CC=C1C2=NNC(=C2)C(=O)O)OC(F)(F)F

InChI

InChI=1S/C11H7F3N2O3/c12-11(13,14)19-7-3-1-6(2-4-7)8-5-9(10(17)18)16-15-8/h1-5H,(H,15,16)(H,17,18)

InChIKey

JTKTXXOKTAOEOU-UHFFFAOYSA-N

Compound name

3-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 272.04086 Da
Monoisotopic Mass: 2.9
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]+	273.048136	153.3
[M+Na]+	295.030078	162.4
[M-H]-	271.033584	151.7
[M+NH4]+	290.074683	167.1
[M+K]+	311.004018	158.1
[M+H-H2O]+	255.038120	143.5
[M+HCOO]-	317.039061	168.9
[M+CH3COO]-	331.054711	189.6
[M+Na-2H]-	293.015526	156.2
[M]+	272.04031142	149.2
[M]-	272.04140858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe