CID 4962312

725260-50-4

Structural Information

Molecular Formula

C₁₂H₁₁FN₂O₃

SMILES

COC(=O)CC1=CC(=O)N(N1)C2=CC=C(C=C2)F

InChI

InChI=1S/C12H11FN2O3/c1-18-12(17)7-9-6-11(16)15(14-9)10-4-2-8(13)3-5-10/h2-6,14H,7H2,1H3

InChIKey

FMABWDMGQGVHHX-UHFFFAOYSA-N

Compound name

methyl 2-[2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.07536 Da
Monoisotopic Mass: 1.4
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]+	251.082636	151.5
[M+Na]+	273.064578	161.3
[M-H]-	249.068084	153.8
[M+NH4]+	268.109183	167.2
[M+K]+	289.038518	157.4
[M+H-H2O]+	233.072620	142.8
[M+HCOO]-	295.073561	172.1
[M+CH3COO]-	309.089211	189.6
[M+Na-2H]-	271.050026	153.7
[M]+	250.07481142	152.1
[M]-	250.07590858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe