CID 105366747

1289049-65-5

Structural Information

Molecular Formula
C10H13BrN2O2
SMILES
CC1=CC(=C(N=C1)NCCC(=O)OC)Br
InChI
InChI=1S/C10H13BrN2O2/c1-7-5-8(11)10(13-6-7)12-4-3-9(14)15-2/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKey
MNGGETUOHBKPJD-UHFFFAOYSA-N
Compound name
methyl 3-[(3-bromo-5-methylpyridin-2-yl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.01605 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.02333 150.3
[M+Na]+ 295.00527 161.1
[M-H]- 271.00877 155.3
[M+NH4]+ 290.04987 169.0
[M+K]+ 310.97921 150.3
[M+H-H2O]+ 255.01331 148.8
[M+HCOO]- 317.01425 171.3
[M+CH3COO]- 331.02990 197.0
[M+Na-2H]- 292.99072 156.7
[M]+ 272.01550 170.9
[M]- 272.01660 170.9
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.