CID 2794634

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

Structural Information

Molecular Formula

C₅H₅BrN₂O

SMILES

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

InChI

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

InChIKey

GXAHYXQWHWDEDY-UHFFFAOYSA-N

Compound name

4-bromo-2-methylpyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 403
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	127.1
[M+Na]+	210.94775	141.6
[M-H]-	186.95125	131.8
[M+NH4]+	205.99235	150.1
[M+K]+	226.92169	131.6
[M+H-H2O]+	170.95579	127.1
[M+HCOO]-	232.95673	149.2
[M+CH3COO]-	246.97238	179.0
[M+Na-2H]-	208.93320	134.9
[M]+	187.95798	147.3
[M]-	187.95908	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe