CID 46739303

Methyl 5-t-butyl-1-phenyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂

SMILES

CC(C)(C)C1=C(C=NN1C2=CC=CC=C2)C(=O)OC

InChI

InChI=1S/C15H18N2O2/c1-15(2,3)13-12(14(18)19-4)10-16-17(13)11-8-6-5-7-9-11/h5-10H,1-4H3

InChIKey

GHVOXYXDHFHPKX-UHFFFAOYSA-N

Compound name

methyl 5-tert-butyl-1-phenylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 258.13684 Da
Monoisotopic Mass: 3.5
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]+	259.144116	160.6
[M+Na]+	281.126058	169.1
[M-H]-	257.129564	165.3
[M+NH4]+	276.170663	176.9
[M+K]+	297.099998	166.4
[M+H-H2O]+	241.134100	152.8
[M+HCOO]-	303.135041	180.9
[M+CH3COO]-	317.150691	195.6
[M+Na-2H]-	279.111506	163.9
[M]+	258.13629142	163.6
[M]-	258.13738858	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe