CID 72213786

1260670-20-9

Structural Information

Molecular Formula

C₈H₇BrClNO₂

SMILES

COC(=O)C1=C(C(=NC=C1)Cl)CBr

InChI

InChI=1S/C8H7BrClNO2/c1-13-8(12)5-2-3-11-7(10)6(5)4-9/h2-3H,4H2,1H3

InChIKey

IYMDWPOHHSIKCS-UHFFFAOYSA-N

Compound name

methyl 3-(bromomethyl)-2-chloropyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 262.93488 Da
Monoisotopic Mass: 2.2
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]+	263.94216	141.1
[M+Na]+	285.92410	154.8
[M-H]-	261.92760	146.6
[M+NH4]+	280.96870	161.5
[M+K]+	301.89804	142.9
[M+H-H2O]+	245.93214	141.6
[M+HCOO]-	307.93308	157.6
[M+CH3COO]-	321.94873	190.4
[M+Na-2H]-	283.90955	148.2
[M]+	262.93433	163.7
[M]-	262.93543	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe