CID 2432570

5-(4-bromophenoxy)-3-methyl-1-phenyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₁₇H₁₃BrN₂O₂

SMILES

CC1=NN(C(=C1C=O)OC2=CC=C(C=C2)Br)C3=CC=CC=C3

InChI

InChI=1S/C17H13BrN2O2/c1-12-16(11-21)17(22-15-9-7-13(18)8-10-15)20(19-12)14-5-3-2-4-6-14/h2-11H,1H3

InChIKey

AZICIDPVYKGKEP-UHFFFAOYSA-N

Compound name

5-(4-bromophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 356.01605 Da
Monoisotopic Mass: 4.3
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]+	357.023326	173.2
[M+Na]+	379.005268	186.0
[M-H]-	355.008774	183.6
[M+NH4]+	374.049873	189.2
[M+K]+	394.979208	173.8
[M+H-H2O]+	339.013310	170.8
[M+HCOO]-	401.014251	194.2
[M+CH3COO]-	415.029901	187.1
[M+Na-2H]-	376.990716	177.4
[M]+	356.01550142	194.6
[M]-	356.01659858	194.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.