CID 12511611

71001-57-5

Structural Information

Molecular Formula

C₇H₈BrNO₂

SMILES

CC1=C(C(=O)C(=CN1)Br)OC

InChI

InChI=1S/C7H8BrNO2/c1-4-7(11-2)6(10)5(8)3-9-4/h3H,1-2H3,(H,9,10)

InChIKey

GWVMUNNIFCHAQV-UHFFFAOYSA-N

Compound name

5-bromo-3-methoxy-2-methyl-1H-pyridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 216.97385 Da
Monoisotopic Mass: 1.6
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]+	217.981126	132.6
[M+Na]+	239.963068	146.3
[M-H]-	215.966574	137.3
[M+NH4]+	235.007673	153.6
[M+K]+	255.937008	135.3
[M+H-H2O]+	199.971110	132.9
[M+HCOO]-	261.972051	153.2
[M+CH3COO]-	275.987701	182.6
[M+Na-2H]-	237.948516	140.5
[M]+	216.97330142	152.3
[M]-	216.97439858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe