CID 16777060

1-[3-(trifluoromethyl)phenyl]-1h,4h,5h,6h-cyclopenta[c]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₄H₁₁F₃N₂O₂

SMILES

C1CC2=C(C1)N(N=C2C(=O)O)C3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C14H11F3N2O2/c15-14(16,17)8-3-1-4-9(7-8)19-11-6-2-5-10(11)12(18-19)13(20)21/h1,3-4,7H,2,5-6H2,(H,20,21)

InChIKey

BCKKDVXQFGXEFY-UHFFFAOYSA-N

Compound name

1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.07727 Da
Monoisotopic Mass: 3.3
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]+	297.084546	163.0
[M+Na]+	319.066488	172.4
[M-H]-	295.069994	163.9
[M+NH4]+	314.111093	179.6
[M+K]+	335.040428	167.7
[M+H-H2O]+	279.074530	153.9
[M+HCOO]-	341.075471	178.1
[M+CH3COO]-	355.091121	198.2
[M+Na-2H]-	317.051936	163.2
[M]+	296.07672142	159.3
[M]-	296.07781858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.