CID 36863

N-(5-bromo-1-naphthyl)-beta-alanine sodium salt

Structural Information

Molecular Formula
C13H12BrNO2
SMILES
C1=CC2=C(C=CC=C2Br)C(=C1)NCCC(=O)O
InChI
InChI=1S/C13H12BrNO2/c14-11-5-1-4-10-9(11)3-2-6-12(10)15-8-7-13(16)17/h1-6,15H,7-8H2,(H,16,17)
InChIKey
GQBLVZNHZXXGAT-UHFFFAOYSA-N
Compound name
3-[(5-bromonaphthalen-1-yl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.00513 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01241 157.3
[M+Na]+ 315.99435 167.3
[M-H]- 291.99785 162.9
[M+NH4]+ 311.03895 176.4
[M+K]+ 331.96829 155.1
[M+H-H2O]+ 276.00239 156.5
[M+HCOO]- 338.00333 176.8
[M+CH3COO]- 352.01898 198.9
[M+Na-2H]- 313.97980 164.4
[M]+ 293.00458 175.5
[M]- 293.00568 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.