CID 103689337

2770358-75-1

Structural Information

Molecular Formula

SMILES

C1=CNC=C(C1=O)CBr

InChI

InChI=1S/C6H6BrNO/c7-3-5-4-8-2-1-6(5)9/h1-2,4H,3H2,(H,8,9)

InChIKey

DOSZCSBGRVJXPA-UHFFFAOYSA-N

Compound name

3-(bromomethyl)-1H-pyridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.96329 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]+	187.97057	126.5
[M+Na]+	209.95251	139.1
[M-H]-	185.95601	130.7
[M+NH4]+	204.99711	148.1
[M+K]+	225.92645	127.8
[M+H-H2O]+	169.96055	127.0
[M+HCOO]-	231.96149	147.3
[M+CH3COO]-	245.97714	175.6
[M+Na-2H]-	207.93796	136.3
[M]+	186.96274	143.9
[M]-	186.96384	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe