CID 57434726

3,5-dibromo-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₄H₂Br₂N₂O

SMILES

C(=O)C1=C(NN=C1Br)Br

InChI

InChI=1S/C4H2Br2N2O/c5-3-2(1-9)4(6)8-7-3/h1H,(H,7,8)

InChIKey

BKUYWYXSQUOTIP-UHFFFAOYSA-N

Compound name

3,5-dibromo-1H-pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 251.8534 Da
Monoisotopic Mass: 1.7
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]+	252.86068	126.7
[M+Na]+	274.84262	139.8
[M-H]-	250.84612	131.2
[M+NH4]+	269.88722	146.5
[M+K]+	290.81656	124.5
[M+H-H2O]+	234.85066	134.9
[M+HCOO]-	296.85160	142.7
[M+CH3COO]-	310.86725	193.3
[M+Na-2H]-	272.82807	134.5
[M]+	251.85285	160.2
[M]-	251.85395	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe