CID 58001714

Methyl 5-bromo-6-iodonicotinate

Structural Information

Molecular Formula

C₇H₅BrINO₂

SMILES

COC(=O)C1=CC(=C(N=C1)I)Br

InChI

InChI=1S/C7H5BrINO2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3

InChIKey

WNPDQEDHQZXSOT-UHFFFAOYSA-N

Compound name

methyl 5-bromo-6-iodopyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 340.85483 Da
Monoisotopic Mass: 2.1
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]+	341.86211	145.1
[M+Na]+	363.84405	150.9
[M-H]-	339.84755	143.9
[M+NH4]+	358.88865	160.8
[M+K]+	379.81799	146.8
[M+H-H2O]+	323.85209	141.2
[M+HCOO]-	385.85303	161.2
[M+CH3COO]-	399.86868	194.6
[M+Na-2H]-	361.82950	141.0
[M]+	340.85428	161.9
[M]-	340.85538	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe