CID 82404839

3-bromo-1-methyl-1h-pyrazole-5-carbaldehyde

Structural Information

Molecular Formula

C₅H₅BrN₂O

SMILES

CN1C(=CC(=N1)Br)C=O

InChI

InChI=1S/C5H5BrN2O/c1-8-4(3-9)2-5(6)7-8/h2-3H,1H3

InChIKey

AONGIFTUQBTSPE-UHFFFAOYSA-N

Compound name

3-bromo-1-methylpyrazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 187.95853 Da
Monoisotopic Mass: 1.1
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]+	188.965806	127.1
[M+Na]+	210.947748	141.6
[M-H]-	186.951254	131.8
[M+NH4]+	205.992353	150.1
[M+K]+	226.921688	131.6
[M+H-H2O]+	170.955790	127.1
[M+HCOO]-	232.956731	149.2
[M+CH3COO]-	246.972381	179.0
[M+Na-2H]-	208.933196	134.9
[M]+	187.95798142	147.3
[M]-	187.95907858	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe