CID 714476

24246-07-9

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

COC(=O)CC1=NN(C(=O)C1)C2=CC=CC=C2

InChI

InChI=1S/C12H12N2O3/c1-17-12(16)8-9-7-11(15)14(13-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

RJIDGRHOHFDKKB-UHFFFAOYSA-N

Compound name

methyl 2-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 232.0848 Da
Monoisotopic Mass: 1.3
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]+	233.09208	151.4
[M+Na]+	255.07402	163.4
[M+NH4]+	250.11862	157.9
[M+K]+	271.04796	159.8
[M-H]-	231.07752	152.6
[M+Na-2H]-	253.05947	157.5
[M]+	232.08425	153.1
[M]-	232.08535	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe