CID 5187245

1-(4-fluorobenzyl)-3-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₁FN₂O₂

SMILES

CC1=NN(C(=C1)C(=O)O)CC2=CC=C(C=C2)F

InChI

InChI=1S/C12H11FN2O2/c1-8-6-11(12(16)17)15(14-8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)

InChIKey

LCNKEPNSKFFGPO-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 234.08046 Da
Monoisotopic Mass: 2.2
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]+	235.087736	149.0
[M+Na]+	257.069678	158.7
[M-H]-	233.073184	151.3
[M+NH4]+	252.114283	165.5
[M+K]+	273.043618	154.8
[M+H-H2O]+	217.077720	140.4
[M+HCOO]-	279.078661	169.3
[M+CH3COO]-	293.094311	188.9
[M+Na-2H]-	255.055126	151.2
[M]+	234.07991142	149.0
[M]-	234.08100858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe