CID 14576147

123345-03-9

Structural Information

Molecular Formula

C₁₃H₁₁FN₂O₂

SMILES

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

InChI

InChI=1S/C13H11FN2O2/c14-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(15-16)13(17)18/h4-7H,1-3H2,(H,17,18)

InChIKey

YOUOTTVHRHEWFF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 246.08046 Da
Monoisotopic Mass: 2.5
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]+	247.087736	152.4
[M+Na]+	269.069678	161.8
[M-H]-	245.073184	155.8
[M+NH4]+	264.114283	171.0
[M+K]+	285.043618	157.6
[M+H-H2O]+	229.077720	144.5
[M+HCOO]-	291.078661	171.6
[M+CH3COO]-	305.094311	164.7
[M+Na-2H]-	267.055126	153.3
[M]+	246.07991142	151.1
[M]-	246.08100858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe