CID 16737138

4-bromo-2,3,5-trimethylpyridin-1-ium-1-olate

Structural Information

Molecular Formula

C₈H₁₀BrNO

SMILES

CC1=C[N+](=C(C(=C1Br)C)C)[O-]

InChI

InChI=1S/C8H10BrNO/c1-5-4-10(11)7(3)6(2)8(5)9/h4H,1-3H3

InChIKey

XJTFVTIYKKOOCN-UHFFFAOYSA-N

Compound name

4-bromo-2,3,5-trimethyl-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 214.99458 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]+	216.00186	137.8
[M+Na]+	237.98380	151.9
[M-H]-	213.98730	142.8
[M+NH4]+	233.02840	159.1
[M+K]+	253.95774	136.7
[M+H-H2O]+	197.99184	142.9
[M+HCOO]-	259.99278	158.4
[M+CH3COO]-	274.00843	178.7
[M+Na-2H]-	235.96925	146.1
[M]+	214.99403	156.5
[M]-	214.99513	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe