CID 83906073

3-bromo-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₄H₃BrN₂O

SMILES

C1=NNC(=C1C=O)Br

InChI

InChI=1S/C4H3BrN2O/c5-4-3(2-8)1-6-7-4/h1-2H,(H,6,7)

InChIKey

NRDSLPYRCFATDP-UHFFFAOYSA-N

Compound name

5-bromo-1H-pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 173.94289 Da
Monoisotopic Mass: 0.7
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]+	174.95017	132.0
[M+Na]+	196.93211	134.3
[M+NH4]+	191.97671	135.9
[M+K]+	212.90605	136.5
[M-H]-	172.93561	130.2
[M+Na-2H]-	194.91756	134.1
[M]+	173.94234	130.4
[M]-	173.94344	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.