CID 16771504

926249-83-4

Structural Information

Molecular Formula

C₁₃H₁₃FN₂O₂

SMILES

CC1=C(C(=NN1C2=CC=C(C=C2)F)C)CC(=O)O

InChI

InChI=1S/C13H13FN2O2/c1-8-12(7-13(17)18)9(2)16(15-8)11-5-3-10(14)4-6-11/h3-6H,7H2,1-2H3,(H,17,18)

InChIKey

TYGSEAARXZYDNY-UHFFFAOYSA-N

Compound name

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 248.0961 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]+	249.103376	153.3
[M+Na]+	271.085318	163.5
[M-H]-	247.088824	155.9
[M+NH4]+	266.129923	169.6
[M+K]+	287.059258	159.4
[M+H-H2O]+	231.093360	144.9
[M+HCOO]-	293.094301	173.3
[M+CH3COO]-	307.109951	193.1
[M+Na-2H]-	269.070766	154.3
[M]+	248.09555142	154.1
[M]-	248.09664858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe