CID 6498679

943863-70-5

Structural Information

Molecular Formula

C₁₁H₉FN₂O₂

SMILES

CN1C(=CC(=N1)C2=CC=C(C=C2)F)C(=O)O

InChI

InChI=1S/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)

InChIKey

BHZCZCULAVSPQF-UHFFFAOYSA-N

Compound name

3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 220.0648 Da
Monoisotopic Mass: 1.9
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]+	221.072076	144.3
[M+Na]+	243.054018	154.5
[M-H]-	219.057524	146.8
[M+NH4]+	238.098623	161.4
[M+K]+	259.027958	150.8
[M+H-H2O]+	203.062060	136.0
[M+HCOO]-	265.063001	165.0
[M+CH3COO]-	279.078651	185.9
[M+Na-2H]-	241.039466	147.1
[M]+	220.06425142	144.0
[M]-	220.06534858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe