CID 3718379

618383-45-2

Structural Information

Molecular Formula

C₁₁H₇F₃N₂O₂

SMILES

C1=CC(=CC=C1C2=C(C=NN2)C(=O)O)C(F)(F)F

InChI

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

InChIKey

BOWZHWWJQMJYIP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	257.053236	150.6
[M+Na]+	279.035178	159.8
[M-H]-	255.038684	148.9
[M+NH4]+	274.079783	165.1
[M+K]+	295.009118	154.9
[M+H-H2O]+	239.043220	141.0
[M+HCOO]-	301.044161	165.9
[M+CH3COO]-	315.059811	187.5
[M+Na-2H]-	277.020626	153.3
[M]+	256.04541142	145.1
[M]-	256.04650858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.