CID 59355453

1073182-61-2

Structural Information

Molecular Formula

C₇H₆BrClN₂O₂

SMILES

COC(=O)C1=CC(=NC(=C1N)Br)Cl

InChI

InChI=1S/C7H6BrClN2O2/c1-13-7(12)3-2-4(9)11-6(8)5(3)10/h2H,10H2,1H3

InChIKey

GTTUKRFIGRLUIP-UHFFFAOYSA-N

Compound name

methyl 3-amino-2-bromo-6-chloropyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 263.9301 Da
Monoisotopic Mass: 2.6
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]+	264.93738	141.6
[M+Na]+	286.91932	155.4
[M-H]-	262.92282	146.9
[M+NH4]+	281.96392	161.5
[M+K]+	302.89326	143.0
[M+H-H2O]+	246.92736	141.6
[M+HCOO]-	308.92830	158.6
[M+CH3COO]-	322.94395	192.6
[M+Na-2H]-	284.90477	147.6
[M]+	263.92955	162.3
[M]-	263.93065	162.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe