CID 67974731

1382847-91-7

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

CC1=C(C=NC=C1C(=O)OC)Br

InChI

InChI=1S/C8H8BrNO2/c1-5-6(8(11)12-2)3-10-4-7(5)9/h3-4H,1-2H3

InChIKey

VVVXLUFBCZDAES-UHFFFAOYSA-N

Compound name

methyl 5-bromo-4-methylpyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 228.97385 Da
Monoisotopic Mass: 1.8
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]+	229.981126	136.9
[M+Na]+	251.963068	149.6
[M-H]-	227.966574	142.5
[M+NH4]+	247.007673	157.7
[M+K]+	267.937008	139.7
[M+H-H2O]+	211.971110	136.7
[M+HCOO]-	273.972051	157.7
[M+CH3COO]-	287.987701	186.8
[M+Na-2H]-	249.948516	144.3
[M]+	228.97330142	157.7
[M]-	228.97439858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe