CID 55054319

Methyl 5-(4-chlorophenyl)-1-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₂

SMILES

CN1C(=CC(=N1)C(=O)OC)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H11ClN2O2/c1-15-11(7-10(14-15)12(16)17-2)8-3-5-9(13)6-4-8/h3-7H,1-2H3

InChIKey

MZKILUYDQDRISU-UHFFFAOYSA-N

Compound name

methyl 5-(4-chlorophenyl)-1-methylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.0509 Da
Monoisotopic Mass: 2.7
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]+	251.058176	152.5
[M+Na]+	273.040118	163.4
[M-H]-	249.043624	157.3
[M+NH4]+	268.084723	170.0
[M+K]+	289.014058	159.1
[M+H-H2O]+	233.048160	145.0
[M+HCOO]-	295.049101	170.6
[M+CH3COO]-	309.064751	191.8
[M+Na-2H]-	271.025566	155.2
[M]+	250.05035142	157.2
[M]-	250.05144858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.