CID 129958288

1256791-46-4

Structural Information

Molecular Formula
C8H7BrClNO2
SMILES
COC(=O)C1=C(C=C(C=N1)CBr)Cl
InChI
InChI=1S/C8H7BrClNO2/c1-13-8(12)7-6(10)2-5(3-9)4-11-7/h2,4H,3H2,1H3
InChIKey
MWIOWSSMPUBGGZ-UHFFFAOYSA-N
Compound name
methyl 5-(bromomethyl)-3-chloropyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.93488 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.