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]+ 263.94216 140.3
[M+Na]+ 285.92410 154.8
[M-H]- 261.92760 146.2
[M+NH4]+ 280.96870 161.0
[M+K]+ 301.89804 142.9
[M+H-H2O]+ 245.93214 141.1
[M+HCOO]- 307.93308 156.8
[M+CH3COO]- 321.94873 191.5
[M+Na-2H]- 283.90955 146.8
[M]+ 262.93433 163.2
[M]- 262.93543 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.