CID 138039827

2162823-69-8

Structural Information

Molecular Formula
C11H15BrN2O2
SMILES
CC1=CC(=C(N=C1)NCCCC(=O)OC)Br
InChI
InChI=1S/C11H15BrN2O2/c1-8-6-9(12)11(14-7-8)13-5-3-4-10(15)16-2/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKey
CSPAXCUZZXKAFZ-UHFFFAOYSA-N
Compound name
methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.03168 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.038956 154.9
[M+Na]+ 309.020898 165.3
[M-H]- 285.024404 159.7
[M+NH4]+ 304.065503 173.1
[M+K]+ 324.994838 154.2
[M+H-H2O]+ 269.028940 153.1
[M+HCOO]- 331.029881 175.6
[M+CH3COO]- 345.045531 199.8
[M+Na-2H]- 307.006346 160.8
[M]+ 286.03113142 175.8
[M]- 286.03222858 175.8
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.