CID 54775393

5-bromo-1-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₅H₅BrN₂O

SMILES

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

InChI

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

InChIKey

MRZJUGWICIQUIY-UHFFFAOYSA-N

Compound name

5-bromo-1-methylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 187.95853 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]+	188.96581	135.0
[M+Na]+	210.94775	138.0
[M+NH4]+	205.99235	139.2
[M+K]+	226.92169	139.9
[M-H]-	186.95125	133.7
[M+Na-2H]-	208.93320	137.3
[M]+	187.95798	133.7
[M]-	187.95908	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe