CID 129957933

1211518-51-2

Structural Information

Molecular Formula
C8H7BrClNO2
SMILES
CC1=CC(=C(N=C1Cl)C(=O)OC)Br
InChI
InChI=1S/C8H7BrClNO2/c1-4-3-5(9)6(8(12)13-2)11-7(4)10/h3H,1-2H3
InChIKey
HERFOVHRCJRVNZ-UHFFFAOYSA-N
Compound name
methyl 3-bromo-6-chloro-5-methylpyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.93488 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.942156 140.3
[M+Na]+ 285.924098 154.8
[M-H]- 261.927604 146.2
[M+NH4]+ 280.968703 161.0
[M+K]+ 301.898038 142.9
[M+H-H2O]+ 245.932140 141.1
[M+HCOO]- 307.933081 156.8
[M+CH3COO]- 321.948731 191.5
[M+Na-2H]- 283.909546 146.8
[M]+ 262.93433142 163.2
[M]- 262.93542858 163.2
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.